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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:07:22 UTC

Update Date

2021-09-26 23:08:56 UTC

HMDB ID

HMDB0254731

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Milciclib

Description

N,1,4,4-tetramethyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-1H,4H,5H-pyrazolo[4,3-h]quinazoline-3-carboximidic acid belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review very few articles have been published on N,1,4,4-tetramethyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-1H,4H,5H-pyrazolo[4,3-h]quinazoline-3-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Milciclib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Milciclib 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

  Mrv0541 05041409142D          

 34 38  0  0  0  0            999 V2000
    3.4843    1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    0.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    1.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7017   -2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1887   -2.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0133   -2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9687   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4425   -1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4871   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6179   -1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   -2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7541   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4033   -2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452    0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    0.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.7992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -2.2275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -1.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -1.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8771   -2.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -1.5066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2279   -2.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 14  1  0  0  0  0
 25 19  1  0  0  0  0
 26  3  1  4  0  0  0
 26 23  2  0  0  0  0
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 31 10  1  0  0  0  0
 31 11  1  0  0  0  0
 32  5  1  0  0  0  0
 32 22  1  0  0  0  0
 32 30  1  0  0  0  0
 33 12  1  0  0  0  0
 33 13  1  0  0  0  0
 33 18  1  0  0  0  0
 34 23  1  0  0  0  0
M  END

HMDB0254731
     RDKit          3D
Milciclib
 66 70  0  0  0  0  0  0  0  0999 V2000
   -8.3275    0.5929   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9938    0.7386   -1.6940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8525    0.8613   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903    1.6756   -3.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6166    0.4626   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823    0.7933   -1.8012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099    0.3477   -1.0693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    0.4753   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -0.3028    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908   -0.2379   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0942   -0.7644    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1745    0.3947    2.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981   -1.8996    1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -1.7501    1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   -2.3727    3.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -2.2832    3.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -1.6130    2.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -1.6371    2.5439 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -0.9664    1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819   -1.3684    1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -0.7572    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    0.3015    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    0.9744   -0.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647    0.9662   -1.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5194    1.0989   -2.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366    0.6475   -1.4690 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7167   -1.5137   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  3
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 31 32  2  0
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 10  5  1  0
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 30 24  1  0
  1 35  1  0
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  4 38  1  0
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 32 66  1  0
M  END

  Mrv0541 05041409142D          

 34 38  0  0  0  0            999 V2000
    3.4843    1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    0.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    1.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7017   -2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1887   -2.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0133   -2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9687   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4425   -1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4871   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6179   -1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   -2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7541   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4033   -2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452    0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    0.9726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.7992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -2.2275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -1.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -1.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8771   -2.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -1.5066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2279   -2.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16 14  1  0  0  0  0
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 25  1  1  0  0  0  0
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 25 14  1  0  0  0  0
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 29 20  2  0  0  0  0
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 31 10  1  0  0  0  0
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 32  5  1  0  0  0  0
 32 22  1  0  0  0  0
 32 30  1  0  0  0  0
 33 12  1  0  0  0  0
 33 13  1  0  0  0  0
 33 18  1  0  0  0  0
 34 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254731

> <DATABASE_NAME>
hmdb

> <SMILES>
CN=C(O)C1=NN(C)C2=C1C(C)(C)CC1=CN=C(NC3=CC=C(C=C3)N3CCN(C)CC3)N=C21

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)

> <INCHI_KEY>
RXZMYLDMFYNEIM-UHFFFAOYSA-N

> <FORMULA>
C25H32N8O

> <MOLECULAR_WEIGHT>
460.5746

> <EXACT_MASS>
460.269907686

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
53.03294212911619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,1,4,4-tetramethyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-1H,4H,5H-pyrazolo[4,3-h]quinazoline-3-carboximidic acid

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
2.1251863965672535

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.047526733055673

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.299590530286831

> <JCHEM_PKA_STRONGEST_BASIC>
7.968444538772681

> <JCHEM_POLAR_SURFACE_AREA>
94.69999999999999

> <JCHEM_REFRACTIVITY>
146.607

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,1,4,4-tetramethyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-5H-pyrazolo[4,3-h]quinazoline-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254731
     RDKit          3D
Milciclib
 66 70  0  0  0  0  0  0  0  0999 V2000
   -8.3275    0.5929   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9938    0.7386   -1.6940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8525    0.8613   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903    1.6756   -3.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6166    0.4626   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823    0.7933   -1.8012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099    0.3477   -1.0693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    0.4753   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -0.3028    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908   -0.2379   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0942   -0.7644    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5412   -1.0746    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1745    0.3947    2.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981   -1.8996    1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -1.7501    1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   -2.3727    3.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -2.2832    3.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -1.6130    2.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -1.6371    2.5439 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -0.9664    1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819   -1.3684    1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -0.7572    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    0.3015    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    0.9744   -0.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647    0.9662   -1.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5194    1.0989   -2.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366    0.6475   -1.4690 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8442    0.5075   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6071    1.3512   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.6941    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    0.7234    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377    0.0883    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065   -1.0137    1.2322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536   -1.0691    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7036   -0.4563   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6172    1.0541   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0111    1.0377   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3562    1.1106   -3.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    0.5085   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -0.4051   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506    1.4476   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1372   -0.1817    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9072   -1.8147    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7167   -1.5137   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0683    1.0169    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981    1.0416    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074   -0.0302    3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -2.8664    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805   -1.8994    2.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -2.9281    3.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -2.2106    3.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -2.2056    2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415   -1.1002    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290   -0.0202   -2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269    1.7269   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7068    2.1180   -2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5730    0.4158   -3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870   -0.4533   -2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0848    1.3172   -2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    0.4335   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1594    2.3188   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1703    0.7055    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532    2.7998    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511    1.4435    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440    1.5448   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364    0.4603    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 23 31  1  0
 31 32  2  0
 18 33  1  0
 33 34  2  0
 10  5  1  0
 34 15  1  0
 34  9  1  0
 32 20  1  0
 30 24  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   31                                                            
CONECT    5   32                                                            
CONECT    6    8   17                                                       
CONECT    7    9   17                                                       
CONECT    8    6   18                                                       
CONECT    9    7   18                                                       
CONECT   10   12   31                                                       
CONECT   11   13   31                                                       
CONECT   12   10   33                                                       
CONECT   13   11   33                                                       
CONECT   14   16   25                                                       
CONECT   15   16   27                                                       
CONECT   16   14   15   20                                                  
CONECT   17    6    7   28                                                  
CONECT   18    8    9   33                                                  
CONECT   19   21   22   25                                                  
CONECT   20   16   22   29                                                  
CONECT   21   19   23   30                                                  
CONECT   22   19   20   32                                                  
CONECT   23   21   26   34                                                  
CONECT   24   27   28   29                                                  
CONECT   25    1    2   14   19                                             
CONECT   26    3   23                                                       
CONECT   27   15   24                                                       
CONECT   28   17   24                                                       
CONECT   29   20   24                                                       
CONECT   30   21   32                                                       
CONECT   31    4   10   11                                                  
CONECT   32    5   22   30                                                  
CONECT   33   12   13   18                                                  
CONECT   34   23                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0254731
HETATM    1  C1  UNL     1      -8.328   0.593  -1.481  1.00  0.00           C  
HETATM    2  N1  UNL     1      -6.994   0.739  -1.694  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.852   0.861  -1.873  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.590   1.676  -3.106  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.617   0.463  -1.258  1.00  0.00           C  
HETATM    6  N2  UNL     1      -3.382   0.793  -1.801  1.00  0.00           N  
HETATM    7  N3  UNL     1      -2.410   0.348  -1.069  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.969   0.475  -1.340  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.891  -0.303   0.000  1.00  0.00           C  
HETATM   10  C6  UNL     1      -4.291  -0.238  -0.102  1.00  0.00           C  
HETATM   11  C7  UNL     1      -5.094  -0.764   0.988  1.00  0.00           C  
HETATM   12  C8  UNL     1      -6.541  -1.075   0.660  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.175   0.395   2.043  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.498  -1.900   1.730  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.063  -1.750   1.952  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.446  -2.373   3.028  1.00  0.00           C  
HETATM   17  N4  UNL     1      -1.139  -2.283   3.140  1.00  0.00           N  
HETATM   18  C13 UNL     1      -0.310  -1.613   2.268  1.00  0.00           C  
HETATM   19  N5  UNL     1       1.083  -1.637   2.544  1.00  0.00           N  
HETATM   20  C14 UNL     1       2.042  -0.966   1.776  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.382  -1.368   1.902  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.412  -0.757   1.229  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.165   0.301   0.378  1.00  0.00           C  
HETATM   24  N6  UNL     1       5.192   0.974  -0.312  1.00  0.00           N  
HETATM   25  C18 UNL     1       5.165   0.966  -1.761  1.00  0.00           C  
HETATM   26  C19 UNL     1       6.519   1.099  -2.370  1.00  0.00           C  
HETATM   27  N7  UNL     1       7.537   0.647  -1.469  1.00  0.00           N  
HETATM   28  C20 UNL     1       8.844   0.508  -2.052  1.00  0.00           C  
HETATM   29  C21 UNL     1       7.607   1.351  -0.222  1.00  0.00           C  
HETATM   30  C22 UNL     1       6.262   1.694   0.348  1.00  0.00           C  
HETATM   31  C23 UNL     1       2.855   0.723   0.228  1.00  0.00           C  
HETATM   32  C24 UNL     1       1.838   0.088   0.924  1.00  0.00           C  
HETATM   33  N8  UNL     1      -0.907  -1.014   1.232  1.00  0.00           N  
HETATM   34  C25 UNL     1      -2.254  -1.069   1.062  1.00  0.00           C  
HETATM   35  H1  UNL     1      -8.704  -0.456  -1.397  1.00  0.00           H  
HETATM   36  H2  UNL     1      -8.617   1.054  -0.488  1.00  0.00           H  
HETATM   37  H3  UNL     1      -9.011   1.038  -2.275  1.00  0.00           H  
HETATM   38  H4  UNL     1      -5.356   1.111  -3.922  1.00  0.00           H  
HETATM   39  H5  UNL     1      -0.927   0.508  -2.471  1.00  0.00           H  
HETATM   40  H6  UNL     1      -0.422  -0.405  -0.996  1.00  0.00           H  
HETATM   41  H7  UNL     1      -0.551   1.448  -1.015  1.00  0.00           H  
HETATM   42  H8  UNL     1      -7.137  -0.182   0.885  1.00  0.00           H  
HETATM   43  H9  UNL     1      -6.907  -1.815   1.473  1.00  0.00           H  
HETATM   44  H10 UNL     1      -6.717  -1.514  -0.306  1.00  0.00           H  
HETATM   45  H11 UNL     1      -6.068   1.017   1.832  1.00  0.00           H  
HETATM   46  H12 UNL     1      -4.298   1.042   1.943  1.00  0.00           H  
HETATM   47  H13 UNL     1      -5.207  -0.030   3.057  1.00  0.00           H  
HETATM   48  H14 UNL     1      -4.758  -2.866   1.213  1.00  0.00           H  
HETATM   49  H15 UNL     1      -4.980  -1.899   2.761  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.031  -2.928   3.772  1.00  0.00           H  
HETATM   51  H17 UNL     1       1.381  -2.211   3.393  1.00  0.00           H  
HETATM   52  H18 UNL     1       3.573  -2.206   2.569  1.00  0.00           H  
HETATM   53  H19 UNL     1       5.442  -1.100   1.355  1.00  0.00           H  
HETATM   54  H20 UNL     1       4.729  -0.020  -2.116  1.00  0.00           H  
HETATM   55  H21 UNL     1       4.427   1.727  -2.093  1.00  0.00           H  
HETATM   56  H22 UNL     1       6.707   2.118  -2.788  1.00  0.00           H  
HETATM   57  H23 UNL     1       6.573   0.416  -3.266  1.00  0.00           H  
HETATM   58  H24 UNL     1       8.887  -0.453  -2.608  1.00  0.00           H  
HETATM   59  H25 UNL     1       9.085   1.317  -2.781  1.00  0.00           H  
HETATM   60  H26 UNL     1       9.620   0.433  -1.257  1.00  0.00           H  
HETATM   61  H27 UNL     1       8.159   2.319  -0.306  1.00  0.00           H  
HETATM   62  H28 UNL     1       8.170   0.705   0.504  1.00  0.00           H  
HETATM   63  H29 UNL     1       6.053   2.800   0.310  1.00  0.00           H  
HETATM   64  H30 UNL     1       6.251   1.444   1.436  1.00  0.00           H  
HETATM   65  H31 UNL     1       2.644   1.545  -0.430  1.00  0.00           H  
HETATM   66  H32 UNL     1       0.836   0.460   0.807  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3
CONECT    3    4    5
CONECT    4   38
CONECT    5    6    6   10
CONECT    6    7
CONECT    7    8    9
CONECT    8   39   40   41
CONECT    9   10   10   34
CONECT   10   11
CONECT   11   12   13   14
CONECT   12   42   43   44
CONECT   13   45   46   47
CONECT   14   15   48   49
CONECT   15   16   16   34
CONECT   16   17   50
CONECT   17   18   18
CONECT   18   19   33
CONECT   19   20   51
CONECT   20   21   21   32
CONECT   21   22   52
CONECT   22   23   23   53
CONECT   23   24   31
CONECT   24   25   30
CONECT   25   26   54   55
CONECT   26   27   56   57
CONECT   27   28   29
CONECT   28   58   59   60
CONECT   29   30   61   62
CONECT   30   63   64
CONECT   31   32   32   65
CONECT   32   66
CONECT   33   34   34
END

HMDB0254731
     RDKit          3D
Milciclib
 66 70  0  0  0  0  0  0  0  0999 V2000
   -8.3275    0.5929   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9938    0.7386   -1.6940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8525    0.8613   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903    1.6756   -3.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6166    0.4626   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823    0.7933   -1.8012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099    0.3477   -1.0693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    0.4753   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -0.3028    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908   -0.2379   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0942   -0.7644    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5412   -1.0746    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1745    0.3947    2.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981   -1.8996    1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -1.7501    1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   -2.3727    3.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -2.2832    3.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -1.6130    2.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -1.6371    2.5439 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -0.9664    1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819   -1.3684    1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125   -0.7572    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    0.3015    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    0.9744   -0.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647    0.9662   -1.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5194    1.0989   -2.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366    0.6475   -1.4690 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8442    0.5075   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6071    1.3512   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.6941    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    0.7234    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377    0.0883    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065   -1.0137    1.2322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536   -1.0691    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7036   -0.4563   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6172    1.0541   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0111    1.0377   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3562    1.1106   -3.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    0.5085   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -0.4051   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506    1.4476   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1372   -0.1817    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9072   -1.8147    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7167   -1.5137   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0683    1.0169    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981    1.0416    1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074   -0.0302    3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -2.8664    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805   -1.8994    2.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -2.9281    3.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -2.2106    3.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -2.2056    2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415   -1.1002    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290   -0.0202   -2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269    1.7269   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7068    2.1180   -2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5730    0.4158   -3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870   -0.4533   -2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0848    1.3172   -2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    0.4335   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1594    2.3188   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1703    0.7055    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532    2.7998    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511    1.4435    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440    1.5448   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364    0.4603    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 23 31  1  0
 31 32  2  0
 18 33  1  0
 33 34  2  0
 10  5  1  0
 34 15  1  0
 34  9  1  0
 32 20  1  0
 30 24  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N,1,4,4-Tetramethyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-1H,4H,5H-pyrazolo[4,3-H]quinazoline-3-carboximidate	Generator
N,1,4,4-Tetramethyl-8-((4-(4-methylpiperazin-1-yl)phenyl)amino)-4,5-dihydro-1H-pyrazolo(4,3-H)quinazoline-3-carboxamide	MeSH
Miliciclib	MeSH

Chemical Formula

C₂₅H₃₂N₈O

Average Molecular Weight

460.5746

Monoisotopic Molecular Weight

460.269907686

IUPAC Name

N,1,4,4-tetramethyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-1H,4H,5H-pyrazolo[4,3-h]quinazoline-3-carboximidic acid

Traditional Name

N,1,4,4-tetramethyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-5H-pyrazolo[4,3-h]quinazoline-3-carboximidic acid

CAS Registry Number

Not Available

SMILES

CN=C(O)C1=NN(C)C2=C1C(C)(C)CC1=CN=C(NC3=CC=C(C=C3)N3CCN(C)CC3)N=C21

InChI Identifier

InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)

InChI Key

RXZMYLDMFYNEIM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Quinazoline
2-heteroaryl carboxamide
Pyrazole-5-carboxamide
Tertiary aliphatic/aromatic amine
Aniline or substituted anilines
Dialkylarylamine
Aminopyrimidine
N-methylpiperazine
N-alkylpiperazine
Pyrimidine
Monocyclic benzene moiety
Benzenoid
Pyrazole
Azole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
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	3.64	ALOGPS
logP	2.13	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.3	ChemAxon
pKa (Strongest Basic)	7.97	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.7 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	146.61 m³·mol⁻¹	ChemAxon
Polarizability	53.03 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	245.566	30932474
DeepCCS	[M+Na]+	221.054	30932474
AllCCS	[M+H]+	213.7	32859911
AllCCS	[M+H-H2O]+	211.7	32859911
AllCCS	[M+NH4]+	215.5	32859911
AllCCS	[M+Na]+	216.0	32859911
AllCCS	[M-H]-	211.7	32859911
AllCCS	[M+Na-2H]-	212.5	32859911
AllCCS	[M+HCOO]-	213.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Milciclib	CN=C(O)C1=NN(C)C2=C1C(C)(C)CC1=CN=C(NC3=CC=C(C=C3)N3CCN(C)CC3)N=C21	4229.2	Standard polar	33892256
Milciclib	CN=C(O)C1=NN(C)C2=C1C(C)(C)CC1=CN=C(NC3=CC=C(C=C3)N3CCN(C)CC3)N=C21	3784.5	Standard non polar	33892256
Milciclib	CN=C(O)C1=NN(C)C2=C1C(C)(C)CC1=CN=C(NC3=CC=C(C=C3)N3CCN(C)CC3)N=C21	4341.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Milciclib,2TMS,isomer #1	CN=C(O[Si](C)(C)C)C1=NN(C)C2=C1C(C)(C)CC1=CN=C(N(C3=CC=C(N4CCN(C)CC4)C=C3)[Si](C)(C)C)N=C12	4013.0	Semi standard non polar	33892256
Milciclib,2TMS,isomer #1	CN=C(O[Si](C)(C)C)C1=NN(C)C2=C1C(C)(C)CC1=CN=C(N(C3=CC=C(N4CCN(C)CC4)C=C3)[Si](C)(C)C)N=C12	3837.2	Standard non polar	33892256
Milciclib,2TMS,isomer #1	CN=C(O[Si](C)(C)C)C1=NN(C)C2=C1C(C)(C)CC1=CN=C(N(C3=CC=C(N4CCN(C)CC4)C=C3)[Si](C)(C)C)N=C12	5016.8	Standard polar	33892256
Milciclib,2TBDMS,isomer #1	CN=C(O[Si](C)(C)C(C)(C)C)C1=NN(C)C2=C1C(C)(C)CC1=CN=C(N(C3=CC=C(N4CCN(C)CC4)C=C3)[Si](C)(C)C(C)(C)C)N=C12	4341.2	Semi standard non polar	33892256
Milciclib,2TBDMS,isomer #1	CN=C(O[Si](C)(C)C(C)(C)C)C1=NN(C)C2=C1C(C)(C)CC1=CN=C(N(C3=CC=C(N4CCN(C)CC4)C=C3)[Si](C)(C)C(C)(C)C)N=C12	4244.5	Standard non polar	33892256
Milciclib,2TBDMS,isomer #1	CN=C(O[Si](C)(C)C(C)(C)C)C1=NN(C)C2=C1C(C)(C)CC1=CN=C(N(C3=CC=C(N4CCN(C)CC4)C=C3)[Si](C)(C)C(C)(C)C)N=C12	5033.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Milciclib GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-1331900000-23270e3afcd92cdf462d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milciclib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milciclib GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milciclib GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milciclib GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Milciclib GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - Milciclib 10V, Positive-QTOF	splash10-03e9-0000900000-04c6b5c77253b2c69ac1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milciclib 20V, Positive-QTOF	splash10-0f89-0000900000-62897df1a42b5cb383be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milciclib 40V, Positive-QTOF	splash10-0ug1-0009400000-4c89fe0e00ed63ebf43f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milciclib 10V, Negative-QTOF	splash10-0a4i-0000900000-7b8048065ac01f644e06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milciclib 20V, Negative-QTOF	splash10-0udi-0000900000-5e16cdc0d9374b6d6849	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Milciclib 40V, Negative-QTOF	splash10-0006-1219200000-8678b3c2f457c7fb1589	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

16788113

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Milciclib (HMDB0254731)

MOL for HMDB0254731 (Milciclib)

3D MOL for HMDB0254731 (Milciclib)

3D SDF for HMDB0254731 (Milciclib)

3D-SDF for HMDB0254731 (Milciclib)

PDB for HMDB0254731 (Milciclib)

3D PDB for HMDB0254731 (Milciclib)

SMILES for HMDB0254731 (Milciclib)

INCHI for HMDB0254731 (Milciclib)

Structure for HMDB0254731 (Milciclib)

3D Structure for HMDB0254731 (Milciclib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra