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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:39:58 UTC

Update Date

2021-09-26 22:57:26 UTC

HMDB ID

HMDB0247641

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide

Description

2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide, also known as belumosudil or rezurock, belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Based on a literature review very few articles have been published on 2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(3-(4-((1h-indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-n-isopropylacetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112102402D          

 34 38  0  0  0  0            999 V2000
   12.0726   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6437   -0.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9292   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9292    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999    3.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    2.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 17 22  1  0  0  0  0
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 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
M  END

HMDB0247641
     RDKit          3D
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide
 58 62  0  0  0  0  0  0  0  0999 V2000
    6.2890    0.1227   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868   -1.2814   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7449   -1.2938   -2.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108   -1.6204   -0.4648 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -2.7318    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303   -3.4720    0.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733   -3.1653    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -2.3550    0.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001   -1.0578    1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -0.4257    1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716    0.8733    2.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    1.5343    2.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211    0.9167    1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    1.6427    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    1.0958    0.6969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    1.7147    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259    1.0855   -0.2085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -0.2765   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -1.2417   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941   -2.5546   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716   -2.9269   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026   -4.0906   -2.3270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2872   -3.8724   -3.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6847   -2.5934   -3.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -1.9614   -2.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127   -0.6720   -1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    3.0430    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2928    3.7328    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599    5.0545    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    5.6396    1.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    4.9222    1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305    3.6051    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822    2.9143    1.7030 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -0.3753    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    0.1940   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684    0.8175   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8809    0.3894    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6543   -2.0276   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -0.9143   -2.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911   -2.3227   -2.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5083   -0.6606   -3.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -0.9794   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974   -3.4424    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012   -4.1605    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -0.9317    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    1.3544    2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    2.5522    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9120    1.5979   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755   -1.0304    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -3.3023   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117   -5.0035   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4647   -2.1581   -3.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5822    0.0908   -2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459    3.2919    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588    5.5996    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072    6.6615    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    5.3348    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056   -0.8796    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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 18 19  2  0
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 20 21  2  0
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 22 23  1  0
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 25 26  2  0
 16 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 13 34  2  0
 34  9  1  0
 33 14  1  0
 26 18  1  0
 32 27  1  0
 25 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  7 43  1  0
  7 44  1  0
 10 45  1  0
 11 46  1  0
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 17 48  1  0
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 24 52  1  0
 26 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 34 58  1  0
M  END

  Mrv1652309112102402D          

 34 38  0  0  0  0            999 V2000
   12.0726   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6437   -0.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9292   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9292    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999    3.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    2.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247641

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)NC(=O)COC1=CC=CC(=C1)C1=NC2=CC=CC=C2C(NC2=CC3=C(NN=C3)C=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)

> <INCHI_KEY>
GKHIVNAUVKXIIY-UHFFFAOYSA-N

> <FORMULA>
C26H24N6O2

> <MOLECULAR_WEIGHT>
452.518

> <EXACT_MASS>
452.196074037

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
49.65734129391552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-{4-[(1H-indazol-5-yl)amino]quinazolin-2-yl}phenoxy)-N-(propan-2-yl)acetamide

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.646330507666667

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.82495492715912

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.075225159821457

> <JCHEM_PKA_STRONGEST_BASIC>
4.1074311691529815

> <JCHEM_POLAR_SURFACE_AREA>
104.82000000000001

> <JCHEM_REFRACTIVITY>
141.46050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy}-N-isopropylacetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247641
     RDKit          3D
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide
 58 62  0  0  0  0  0  0  0  0999 V2000
    6.2890    0.1227   -0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868   -1.2814   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7449   -1.2938   -2.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6108   -1.6204   -0.4648 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -2.7318    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303   -3.4720    0.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733   -3.1653    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -2.3550    0.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001   -1.0578    1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -0.4257    1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716    0.8733    2.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    1.5343    2.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211    0.9167    1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    1.6427    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    1.0958    0.6969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    1.7147    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259    1.0855   -0.2085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -0.2765   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -1.2417   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941   -2.5546   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716   -2.9269   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026   -4.0906   -2.3270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2872   -3.8724   -3.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6847   -2.5934   -3.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -1.9614   -2.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127   -0.6720   -1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    3.0430    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2928    3.7328    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599    5.0545    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    5.6396    1.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    4.9222    1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305    3.6051    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822    2.9143    1.7030 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -0.3753    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    0.1940   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684    0.8175   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8809    0.3894    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6543   -2.0276   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -0.9143   -2.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911   -2.3227   -2.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5083   -0.6606   -3.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -0.9794   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974   -3.4424    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012   -4.1605    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961   -0.9317    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    1.3544    2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    2.5522    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9120    1.5979   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755   -1.0304    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -3.3023   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117   -5.0035   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4647   -2.1581   -3.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5822    0.0908   -2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459    3.2919    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588    5.5996    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072    6.6615    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    5.3348    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056   -0.8796    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 16 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 13 34  2  0
 34  9  1  0
 33 14  1  0
 26 18  1  0
 32 27  1  0
 25 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  7 43  1  0
  7 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 24 52  1  0
 26 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 34 58  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      22.536  -1.007   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.202  -0.237   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.202   1.303   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      19.868  -1.007   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      18.535  -0.237   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      18.535   1.303   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      17.201  -1.007   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.867  -0.237   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.534  -1.007   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.534  -2.547   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.200  -3.317   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.866  -2.547   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.866  -1.007   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.200  -0.237   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.533  -0.237   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       9.199  -1.007   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.865  -0.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.531  -1.007   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      10.533   1.303   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       9.199   3.613   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.531   6.693   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.865   5.923   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       3.733   6.399   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       2.828   5.153   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.733   3.907   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   15                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   28                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0247641
HETATM    1  C1  UNL     1       6.289   0.123  -0.668  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.887  -1.281  -1.065  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.745  -1.294  -2.579  1.00  0.00           C  
HETATM    4  N1  UNL     1       4.611  -1.620  -0.465  1.00  0.00           N  
HETATM    5  C4  UNL     1       4.402  -2.732   0.356  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.430  -3.472   0.561  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.173  -3.165   1.010  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.063  -2.355   0.889  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.900  -1.058   1.318  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.937  -0.426   1.966  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.772   0.873   2.394  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.585   1.534   2.178  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.521   0.917   1.524  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.737   1.643   1.302  1.00  0.00           C  
HETATM   15  N2  UNL     1      -1.786   1.096   0.697  1.00  0.00           N  
HETATM   16  C12 UNL     1      -2.967   1.715   0.460  1.00  0.00           C  
HETATM   17  N3  UNL     1      -4.026   1.085  -0.208  1.00  0.00           N  
HETATM   18  C13 UNL     1      -4.022  -0.276  -0.665  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.174  -1.242  -0.193  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.194  -2.555  -0.691  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.072  -2.927  -1.678  1.00  0.00           C  
HETATM   22  N4  UNL     1      -4.303  -4.091  -2.327  1.00  0.00           N  
HETATM   23  N5  UNL     1      -5.287  -3.872  -3.202  1.00  0.00           N  
HETATM   24  C17 UNL     1      -5.685  -2.593  -3.121  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.929  -1.961  -2.158  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.913  -0.672  -1.672  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.124   3.043   0.876  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.293   3.733   0.671  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.360   5.054   1.121  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.285   5.640   1.750  1.00  0.00           C  
HETATM   31  C24 UNL     1      -2.123   4.922   1.943  1.00  0.00           C  
HETATM   32  C25 UNL     1      -2.030   3.605   1.504  1.00  0.00           C  
HETATM   33  N6  UNL     1      -0.882   2.914   1.703  1.00  0.00           N  
HETATM   34  C26 UNL     1       0.710  -0.375   1.108  1.00  0.00           C  
HETATM   35  H1  UNL     1       7.400   0.194  -0.652  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.868   0.817  -1.404  1.00  0.00           H  
HETATM   37  H3  UNL     1       5.881   0.389   0.350  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.654  -2.028  -0.775  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.734  -0.914  -2.825  1.00  0.00           H  
HETATM   40  H6  UNL     1       5.891  -2.323  -2.970  1.00  0.00           H  
HETATM   41  H7  UNL     1       6.508  -0.661  -3.042  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.822  -0.979  -0.686  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.397  -3.442   2.072  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.901  -4.160   0.544  1.00  0.00           H  
HETATM   45  H11 UNL     1       3.896  -0.932   2.152  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.616   1.354   2.910  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.435   2.552   2.506  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.912   1.598  -0.418  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.476  -1.030   0.585  1.00  0.00           H  
HETATM   50  H16 UNL     1      -2.514  -3.302  -0.305  1.00  0.00           H  
HETATM   51  H17 UNL     1      -3.812  -5.004  -2.184  1.00  0.00           H  
HETATM   52  H18 UNL     1      -6.465  -2.158  -3.720  1.00  0.00           H  
HETATM   53  H19 UNL     1      -5.582   0.091  -2.045  1.00  0.00           H  
HETATM   54  H20 UNL     1      -5.146   3.292   0.182  1.00  0.00           H  
HETATM   55  H21 UNL     1      -5.259   5.600   0.968  1.00  0.00           H  
HETATM   56  H22 UNL     1      -3.307   6.661   2.110  1.00  0.00           H  
HETATM   57  H23 UNL     1      -1.259   5.335   2.428  1.00  0.00           H  
HETATM   58  H24 UNL     1      -0.106  -0.880   0.593  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4   38
CONECT    3   39   40   41
CONECT    4    5   42
CONECT    5    6    6    7
CONECT    7    8   43   44
CONECT    8    9
CONECT    9   10   10   34
CONECT   10   11   45
CONECT   11   12   12   46
CONECT   12   13   47
CONECT   13   14   34   34
CONECT   14   15   15   33
CONECT   15   16
CONECT   16   17   27   27
CONECT   17   18   48
CONECT   18   19   19   26
CONECT   19   20   49
CONECT   20   21   21   50
CONECT   21   22   25
CONECT   22   23   51
CONECT   23   24   24
CONECT   24   25   52
CONECT   25   26   26
CONECT   26   53
CONECT   27   28   32
CONECT   28   29   29   54
CONECT   29   30   55
CONECT   30   31   31   56
CONECT   31   32   57
CONECT   32   33   33
CONECT   34   58
END

HMDB0247641
     RDKit          3D
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide
 58 62  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3-{4-[(2H-indazol-5-yl)amino]quinazolin-2-yl}phenoxy)-N-(propan-2-yl)ethanimidate	HMDB
Belumosudil	MeSH
Rezurock	MeSH

Chemical Formula

C₂₆H₂₄N₆O₂

Average Molecular Weight

452.518

Monoisotopic Molecular Weight

452.196074037

IUPAC Name

2-(3-{4-[(1H-indazol-5-yl)amino]quinazolin-2-yl}phenoxy)-N-(propan-2-yl)acetamide

Traditional Name

2-{3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy}-N-isopropylacetamide

CAS Registry Number

Not Available

SMILES

CC(C)NC(=O)COC1=CC=CC(=C1)C1=NC2=CC=CC=C2C(NC2=CC3=C(NN=C3)C=C2)=N1

InChI Identifier

InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)

InChI Key

GKHIVNAUVKXIIY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolinamines

Alternative Parents

Substituents

Quinazolinamine
Benzopyrazole
Indazole
Phenoxy compound
Phenol ether
Aminopyrimidine
Alkyl aryl ether
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Imidolactam
Heteroaromatic compound
Pyrazole
Azole
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Secondary amine
Azacycle
Ether
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Amine
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.65	ALOGPS
logP	4.65	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.08	ChemAxon
pKa (Strongest Basic)	4.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.46 m³·mol⁻¹	ChemAxon
Polarizability	49.66 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	203.588	30932474
DeepCCS	[M-H]-	201.192	30932474
DeepCCS	[M-2H]-	234.075	30932474
DeepCCS	[M+Na]+	209.5	30932474
AllCCS	[M+H]+	211.8	32859911
AllCCS	[M+H-H2O]+	209.8	32859911
AllCCS	[M+NH4]+	213.7	32859911
AllCCS	[M+Na]+	214.2	32859911
AllCCS	[M-H]-	203.8	32859911
AllCCS	[M+Na-2H]-	203.7	32859911
AllCCS	[M+HCOO]-	203.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide	CC(C)NC(=O)COC1=CC=CC(=C1)C1=NC2=CC=CC=C2C(NC2=CC3=C(NN=C3)C=C2)=N1	5914.5	Standard polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide	CC(C)NC(=O)COC1=CC=CC(=C1)C1=NC2=CC=CC=C2C(NC2=CC3=C(NN=C3)C=C2)=N1	4061.0	Standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide	CC(C)NC(=O)COC1=CC=CC(=C1)C1=NC2=CC=CC=C2C(NC2=CC3=C(NN=C3)C=C2)=N1	4786.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TMS,isomer #1	CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4[NH]N=CC4=C3)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C	4526.4	Semi standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TMS,isomer #1	CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4[NH]N=CC4=C3)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C	4192.5	Standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TMS,isomer #1	CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4[NH]N=CC4=C3)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C	5872.2	Standard polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TMS,isomer #2	CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C)=C3C=CC=CC3=N2)=C1	4309.0	Semi standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TMS,isomer #2	CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C)=C3C=CC=CC3=N2)=C1	4111.1	Standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TMS,isomer #2	CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C)=C3C=CC=CC3=N2)=C1	5605.9	Standard polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TMS,isomer #3	CC(C)NC(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C)=C3C=CC=CC3=N2)=C1	4592.5	Semi standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TMS,isomer #3	CC(C)NC(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C)=C3C=CC=CC3=N2)=C1	4111.8	Standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TMS,isomer #3	CC(C)NC(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C)=C3C=CC=CC3=N2)=C1	5761.7	Standard polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TMS,isomer #1	CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C	4311.6	Semi standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TMS,isomer #1	CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C	4181.5	Standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TMS,isomer #1	CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C	5280.6	Standard polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TMS,isomer #2	CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C	4548.6	Semi standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TMS,isomer #2	CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C	4166.3	Standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TMS,isomer #2	CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C	5447.0	Standard polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TMS,isomer #3	CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C)[Si](C)(C)C)=C3C=CC=CC3=N2)=C1	4328.9	Semi standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TMS,isomer #3	CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C)[Si](C)(C)C)=C3C=CC=CC3=N2)=C1	4015.4	Standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TMS,isomer #3	CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C)[Si](C)(C)C)=C3C=CC=CC3=N2)=C1	5234.4	Standard polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,3TMS,isomer #1	CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C)[Si](C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C	4310.6	Semi standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,3TMS,isomer #1	CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C)[Si](C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C	4043.8	Standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,3TMS,isomer #1	CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C)[Si](C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C	5010.6	Standard polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TBDMS,isomer #1	CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4[NH]N=CC4=C3)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C	4739.6	Semi standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TBDMS,isomer #1	CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4[NH]N=CC4=C3)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C	4393.8	Standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TBDMS,isomer #1	CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4[NH]N=CC4=C3)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C	5784.6	Standard polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TBDMS,isomer #2	CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1	4535.2	Semi standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TBDMS,isomer #2	CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1	4282.5	Standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TBDMS,isomer #2	CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1	5557.2	Standard polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TBDMS,isomer #3	CC(C)NC(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1	4730.6	Semi standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TBDMS,isomer #3	CC(C)NC(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1	4302.3	Standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,1TBDMS,isomer #3	CC(C)NC(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1	5670.0	Standard polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TBDMS,isomer #1	CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C	4729.6	Semi standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TBDMS,isomer #1	CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C	4533.5	Standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TBDMS,isomer #1	CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4[NH]N=CC4=C3)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C	5264.2	Standard polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TBDMS,isomer #2	CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C	4885.5	Semi standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TBDMS,isomer #2	CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C	4546.2	Standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TBDMS,isomer #2	CC(C)N(C(=O)COC1=CC=CC(C2=NC(NC3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C	5374.7	Standard polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TBDMS,isomer #3	CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1	4688.2	Semi standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TBDMS,isomer #3	CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1	4336.7	Standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,2TBDMS,isomer #3	CC(C)NC(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1	5202.9	Standard polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,3TBDMS,isomer #1	CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C	4845.5	Semi standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,3TBDMS,isomer #1	CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C	4520.6	Standard non polar	33892256
2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide,3TBDMS,isomer #1	CC(C)N(C(=O)COC1=CC=CC(C2=NC(N(C3=CC=C4C(=C3)C=NN4[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C3C=CC=CC3=N2)=C1)[Si](C)(C)C(C)(C)C	5046.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-7352311900-1c848af532bb5f96c1d6	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide 10V, Positive-QTOF	splash10-0udi-0001900000-4cae1108e44d6e29f89d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide 20V, Positive-QTOF	splash10-0gvo-1007900000-a83eed329cd6bf993edf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide 40V, Positive-QTOF	splash10-0udi-3119200000-50c4a4c42712262ab7c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide 10V, Negative-QTOF	splash10-0udi-5002900000-95521095b74d8dd05759	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide 20V, Negative-QTOF	splash10-0udl-8009400000-ebeca87d59ad00e69061	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide 40V, Negative-QTOF	splash10-0udl-5029000000-7750ef0851bbe027c931	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10124479

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11950170

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide (HMDB0247641)

MOL for HMDB0247641 (2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide)

3D MOL for HMDB0247641 (2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide)

3D SDF for HMDB0247641 (2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide)

3D-SDF for HMDB0247641 (2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide)

PDB for HMDB0247641 (2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide)

3D PDB for HMDB0247641 (2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide)

SMILES for HMDB0247641 (2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide)

INCHI for HMDB0247641 (2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide)

Structure for HMDB0247641 (2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide)

3D Structure for HMDB0247641 (2-(3-(4-((1H-Indazol-5-yl)amino)quinazolin-2-yl)phenoxy)-N-isopropylacetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra