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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:45:04 UTC

Update Date

2021-09-26 23:05:31 UTC

HMDB ID

HMDB0252735

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glasdegib

Description

Glasdegib belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Based on a literature review a significant number of articles have been published on Glasdegib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glasdegib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glasdegib 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


  Mrv1652309112112452D          

 28 31  0  0  0  0            999 V2000
   -0.1712   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    5.7323    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  3  0  0  0  0
M  END

HMDB0252735
     RDKit          3D
Glasdegib
 50 53  0  0  0  0  0  0  0  0999 V2000
   -3.5790   -2.6610   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -2.1691    0.2397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -3.1552   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -2.7190   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010   -1.2504   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -0.8247    0.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051   -0.3988    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455   -0.3987    1.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    0.1376   -0.6468 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964    0.5817   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242    0.0915    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074    0.5530    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991    1.5706    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0215    2.0550    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0965    2.4581    0.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8971    2.1079   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377    1.6196   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -0.3774    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -0.9049   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950    0.0229   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890   -0.2066   -0.5839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904    0.7979   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5587    1.0380   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1490    2.1891    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637    3.0961    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188    2.8577    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4021    1.7028    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    1.2010    0.4716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322   -2.2140    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085   -2.4995   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438   -3.7702    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -3.9732    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -3.6632   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -3.2605   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567   -3.0037    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -1.0804   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -1.1371    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    0.1672   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927   -0.7170    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7885    0.1088    1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3270    2.9159   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219    2.0399   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -0.5101    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    0.6734   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -1.0336   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1348    0.3101   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2115    2.3979   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8405    4.0083    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4093    3.5529    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    1.6734    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  3  0
 13 16  1  0
 16 17  2  0
  5 18  1  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  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 19  2  1  0
 28 20  1  0
 17 10  1  0
 27 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 28 50  1  0
M  END


  Mrv1652309112112452D          

 28 31  0  0  0  0            999 V2000
   -0.1712   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    5.7323    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252735

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC(CC1C1=NC2=CC=CC=C2N1)NC(=O)NC1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)

> <INCHI_KEY>
SFNSLLSYNZWZQG-UHFFFAOYSA-N

> <FORMULA>
C21H22N6O

> <MOLECULAR_WEIGHT>
374.448

> <EXACT_MASS>
374.185509352

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.440228880973464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(1H-1,3-benzodiazol-2-yl)-1-methylpiperidin-4-yl]-1-(4-cyanophenyl)urea

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.279843070666667

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.262448862966707

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.393769688120896

> <JCHEM_PKA_STRONGEST_BASIC>
6.665548277270102

> <JCHEM_POLAR_SURFACE_AREA>
96.84

> <JCHEM_REFRACTIVITY>
108.2625

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(1H-1,3-benzodiazol-2-yl)-1-methylpiperidin-4-yl]-1-(4-cyanophenyl)urea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252735
     RDKit          3D
Glasdegib
 50 53  0  0  0  0  0  0  0  0999 V2000
   -3.5790   -2.6610   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -2.1691    0.2397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -3.1552   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -2.7190   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010   -1.2504   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -0.8247    0.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051   -0.3988    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455   -0.3987    1.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    0.1376   -0.6468 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964    0.5817   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242    0.0915    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074    0.5530    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991    1.5706    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0215    2.0550    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0965    2.4581    0.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8971    2.1079   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377    1.6196   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -0.3774    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -0.9049   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950    0.0229   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890   -0.2066   -0.5839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904    0.7979   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5587    1.0380   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1490    2.1891    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637    3.0961    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188    2.8577    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4021    1.7028    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    1.2010    0.4716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322   -2.2140    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085   -2.4995   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438   -3.7702    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -3.9732    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -3.6632   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -3.2605   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567   -3.0037    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -1.0804   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -1.1371    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    0.1672   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927   -0.7170    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7885    0.1088    1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3270    2.9159   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219    2.0399   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -0.5101    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    0.6734   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -1.0336   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1348    0.3101   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2115    2.3979   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8405    4.0083    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4093    3.5529    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    1.6734    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  3  0
 13 16  1  0
 16 17  2  0
  5 18  1  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  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 19  2  1  0
 28 20  1  0
 17 10  1  0
 27 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 28 50  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      -0.320  -3.970   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.090  -2.637   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -3.400   1.365   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -2.630   2.698   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.090   2.698   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -3.400   4.032   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -2.630   5.366   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.400   6.699   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.630   8.033   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.090   8.033   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.320   6.699   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.090   5.366   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.320   9.367   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       0.450  10.700   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15    8                                                       
CONECT   17    5   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0252735
HETATM    1  C1  UNL     1      -3.579  -2.661  -0.033  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.246  -2.169   0.240  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.265  -3.155  -0.054  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.138  -2.719  -0.086  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.401  -1.250  -0.313  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.653  -0.825   0.037  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.905  -0.399   0.388  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.445  -0.399   1.536  1.00  0.00           O  
HETATM    9  N3  UNL     1       3.786   0.138  -0.647  1.00  0.00           N  
HETATM   10  C6  UNL     1       5.096   0.582  -0.415  1.00  0.00           C  
HETATM   11  C7  UNL     1       5.924   0.091   0.564  1.00  0.00           C  
HETATM   12  C8  UNL     1       7.207   0.553   0.809  1.00  0.00           C  
HETATM   13  C9  UNL     1       7.699   1.571   0.024  1.00  0.00           C  
HETATM   14  C10 UNL     1       9.022   2.055   0.265  1.00  0.00           C  
HETATM   15  N4  UNL     1      10.097   2.458   0.478  1.00  0.00           N  
HETATM   16  C11 UNL     1       6.897   2.108  -0.993  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.638   1.620  -1.195  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.710  -0.377   0.228  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.965  -0.905  -0.397  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.095   0.023  -0.163  1.00  0.00           C  
HETATM   21  N5  UNL     1      -4.389  -0.207  -0.584  1.00  0.00           N  
HETATM   22  C16 UNL     1      -5.190   0.798  -0.211  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.559   1.038  -0.400  1.00  0.00           C  
HETATM   24  C18 UNL     1      -7.149   2.189   0.093  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.364   3.096   0.773  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.019   2.858   0.956  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.402   1.703   0.466  1.00  0.00           C  
HETATM   28  N6  UNL     1      -3.156   1.201   0.472  1.00  0.00           N  
HETATM   29  H1  UNL     1      -4.332  -2.214   0.669  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.909  -2.499  -1.081  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.644  -3.770   0.151  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.413  -3.973   0.720  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.576  -3.663  -1.008  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.684  -3.260  -0.891  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.657  -3.004   0.851  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.299  -1.080  -1.453  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.400  -1.137   1.340  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.359   0.167  -1.625  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.593  -0.717   1.189  1.00  0.00           H  
HETATM   40  H12 UNL     1       7.789   0.109   1.595  1.00  0.00           H  
HETATM   41  H13 UNL     1       7.327   2.916  -1.594  1.00  0.00           H  
HETATM   42  H14 UNL     1       5.022   2.040  -1.980  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.780  -0.510   1.326  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.531   0.673  -0.085  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.838  -1.034  -1.511  1.00  0.00           H  
HETATM   46  H18 UNL     1      -7.135   0.310  -0.937  1.00  0.00           H  
HETATM   47  H19 UNL     1      -8.212   2.398  -0.042  1.00  0.00           H  
HETATM   48  H20 UNL     1      -6.841   4.008   1.164  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.409   3.553   1.484  1.00  0.00           H  
HETATM   50  H22 UNL     1      -2.329   1.673   0.919  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   19
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   18   36
CONECT    6    7   37
CONECT    7    8    8    9
CONECT    9   10   38
CONECT   10   11   11   17
CONECT   11   12   39
CONECT   12   13   13   40
CONECT   13   14   16
CONECT   14   15   15   15
CONECT   16   17   17   41
CONECT   17   42
CONECT   18   19   43   44
CONECT   19   20   45
CONECT   20   21   21   28
CONECT   21   22
CONECT   22   23   23   27
CONECT   23   24   46
CONECT   24   25   25   47
CONECT   25   26   48
CONECT   26   27   27   49
CONECT   27   28
CONECT   28   50
END

HMDB0252735
     RDKit          3D
Glasdegib
 50 53  0  0  0  0  0  0  0  0999 V2000
   -3.5790   -2.6610   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -2.1691    0.2397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -3.1552   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -2.7190   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010   -1.2504   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528   -0.8247    0.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051   -0.3988    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455   -0.3987    1.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    0.1376   -0.6468 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964    0.5817   -0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9242    0.0915    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074    0.5530    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991    1.5706    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0215    2.0550    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0965    2.4581    0.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8971    2.1079   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377    1.6196   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -0.3774    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646   -0.9049   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950    0.0229   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890   -0.2066   -0.5839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904    0.7979   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5587    1.0380   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1490    2.1891    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637    3.0961    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0188    2.8577    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4021    1.7028    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    1.2010    0.4716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322   -2.2140    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085   -2.4995   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438   -3.7702    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -3.9732    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -3.6632   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840   -3.2605   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567   -3.0037    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -1.0804   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -1.1371    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    0.1672   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927   -0.7170    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7885    0.1088    1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3270    2.9159   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219    2.0399   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800   -0.5101    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    0.6734   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -1.0336   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1348    0.3101   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2115    2.3979   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8405    4.0083    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4093    3.5529    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3293    1.6734    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  3  0
 13 16  1  0
 16 17  2  0
  5 18  1  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  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 19  2  1  0
 28 20  1  0
 17 10  1  0
 27 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 28 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂N₆O

Average Molecular Weight

374.448

Monoisotopic Molecular Weight

374.185509352

IUPAC Name

3-[2-(1H-1,3-benzodiazol-2-yl)-1-methylpiperidin-4-yl]-1-(4-cyanophenyl)urea

Traditional Name

3-[2-(1H-1,3-benzodiazol-2-yl)-1-methylpiperidin-4-yl]-1-(4-cyanophenyl)urea

CAS Registry Number

Not Available

SMILES

CN1CCC(CC1C1=NC2=CC=CC=C2N1)NC(=O)NC1=CC=C(C=C1)C#N

InChI Identifier

InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)

InChI Key

SFNSLLSYNZWZQG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

N-phenylurea
Benzimidazole
Benzonitrile
Aralkylamine
Piperidine
Azole
Imidazole
Heteroaromatic compound
Urea
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Carbonitrile
Nitrile
Amine
Organonitrogen compound
Organooxygen compound
Cyanide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
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)

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	2.68	ALOGPS
logP	2.28	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	6.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	108.26 m³·mol⁻¹	ChemAxon
Polarizability	41.44 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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+H]+	184.178	30932474
DeepCCS	[M-H]-	181.716	30932474
DeepCCS	[M-2H]-	216.112	30932474
DeepCCS	[M+Na]+	191.339	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glasdegib	CN1CCC(CC1C1=NC2=CC=CC=C2N1)NC(=O)NC1=CC=C(C=C1)C#N	4608.2	Standard polar	33892256
Glasdegib	CN1CCC(CC1C1=NC2=CC=CC=C2N1)NC(=O)NC1=CC=C(C=C1)C#N	3533.7	Standard non polar	33892256
Glasdegib	CN1CCC(CC1C1=NC2=CC=CC=C2N1)NC(=O)NC1=CC=C(C=C1)C#N	3917.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glasdegib,1TMS,isomer #1	CN1CCC(NC(=O)NC2=CC=C(C#N)C=C2)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C	3748.5	Semi standard non polar	33892256
Glasdegib,1TMS,isomer #1	CN1CCC(NC(=O)NC2=CC=C(C#N)C=C2)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C	3203.9	Standard non polar	33892256
Glasdegib,1TMS,isomer #1	CN1CCC(NC(=O)NC2=CC=C(C#N)C=C2)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C	4996.0	Standard polar	33892256
Glasdegib,1TMS,isomer #2	CN1CCC(N(C(=O)NC2=CC=C(C#N)C=C2)[Si](C)(C)C)CC1C1=NC2=CC=CC=C2[NH]1	3539.6	Semi standard non polar	33892256
Glasdegib,1TMS,isomer #2	CN1CCC(N(C(=O)NC2=CC=C(C#N)C=C2)[Si](C)(C)C)CC1C1=NC2=CC=CC=C2[NH]1	3257.9	Standard non polar	33892256
Glasdegib,1TMS,isomer #2	CN1CCC(N(C(=O)NC2=CC=C(C#N)C=C2)[Si](C)(C)C)CC1C1=NC2=CC=CC=C2[NH]1	5188.5	Standard polar	33892256
Glasdegib,1TMS,isomer #3	CN1CCC(NC(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C)CC1C1=NC2=CC=CC=C2[NH]1	3396.1	Semi standard non polar	33892256
Glasdegib,1TMS,isomer #3	CN1CCC(NC(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C)CC1C1=NC2=CC=CC=C2[NH]1	3184.4	Standard non polar	33892256
Glasdegib,1TMS,isomer #3	CN1CCC(NC(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C)CC1C1=NC2=CC=CC=C2[NH]1	4991.1	Standard polar	33892256
Glasdegib,2TMS,isomer #1	CN1CCC(N(C(=O)NC2=CC=C(C#N)C=C2)[Si](C)(C)C)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C	3574.4	Semi standard non polar	33892256
Glasdegib,2TMS,isomer #1	CN1CCC(N(C(=O)NC2=CC=C(C#N)C=C2)[Si](C)(C)C)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C	3185.6	Standard non polar	33892256
Glasdegib,2TMS,isomer #1	CN1CCC(N(C(=O)NC2=CC=C(C#N)C=C2)[Si](C)(C)C)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C	4858.6	Standard polar	33892256
Glasdegib,2TMS,isomer #2	CN1CCC(NC(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C	3466.0	Semi standard non polar	33892256
Glasdegib,2TMS,isomer #2	CN1CCC(NC(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C	3130.4	Standard non polar	33892256
Glasdegib,2TMS,isomer #2	CN1CCC(NC(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C	4656.2	Standard polar	33892256
Glasdegib,2TMS,isomer #3	CN1CCC(N(C(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C)[Si](C)(C)C)CC1C1=NC2=CC=CC=C2[NH]1	3375.3	Semi standard non polar	33892256
Glasdegib,2TMS,isomer #3	CN1CCC(N(C(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C)[Si](C)(C)C)CC1C1=NC2=CC=CC=C2[NH]1	3207.2	Standard non polar	33892256
Glasdegib,2TMS,isomer #3	CN1CCC(N(C(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C)[Si](C)(C)C)CC1C1=NC2=CC=CC=C2[NH]1	4787.2	Standard polar	33892256
Glasdegib,3TMS,isomer #1	CN1CCC(N(C(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C)[Si](C)(C)C)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C	3460.2	Semi standard non polar	33892256
Glasdegib,3TMS,isomer #1	CN1CCC(N(C(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C)[Si](C)(C)C)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C	3199.6	Standard non polar	33892256
Glasdegib,3TMS,isomer #1	CN1CCC(N(C(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C)[Si](C)(C)C)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C	4436.8	Standard polar	33892256
Glasdegib,1TBDMS,isomer #1	CN1CCC(NC(=O)NC2=CC=C(C#N)C=C2)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	3944.1	Semi standard non polar	33892256
Glasdegib,1TBDMS,isomer #1	CN1CCC(NC(=O)NC2=CC=C(C#N)C=C2)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	3425.1	Standard non polar	33892256
Glasdegib,1TBDMS,isomer #1	CN1CCC(NC(=O)NC2=CC=C(C#N)C=C2)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	5007.6	Standard polar	33892256
Glasdegib,1TBDMS,isomer #2	CN1CCC(N(C(=O)NC2=CC=C(C#N)C=C2)[Si](C)(C)C(C)(C)C)CC1C1=NC2=CC=CC=C2[NH]1	3731.6	Semi standard non polar	33892256
Glasdegib,1TBDMS,isomer #2	CN1CCC(N(C(=O)NC2=CC=C(C#N)C=C2)[Si](C)(C)C(C)(C)C)CC1C1=NC2=CC=CC=C2[NH]1	3467.7	Standard non polar	33892256
Glasdegib,1TBDMS,isomer #2	CN1CCC(N(C(=O)NC2=CC=C(C#N)C=C2)[Si](C)(C)C(C)(C)C)CC1C1=NC2=CC=CC=C2[NH]1	5173.9	Standard polar	33892256
Glasdegib,1TBDMS,isomer #3	CN1CCC(NC(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C(C)(C)C)CC1C1=NC2=CC=CC=C2[NH]1	3606.9	Semi standard non polar	33892256
Glasdegib,1TBDMS,isomer #3	CN1CCC(NC(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C(C)(C)C)CC1C1=NC2=CC=CC=C2[NH]1	3400.2	Standard non polar	33892256
Glasdegib,1TBDMS,isomer #3	CN1CCC(NC(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C(C)(C)C)CC1C1=NC2=CC=CC=C2[NH]1	5004.4	Standard polar	33892256
Glasdegib,2TBDMS,isomer #1	CN1CCC(N(C(=O)NC2=CC=C(C#N)C=C2)[Si](C)(C)C(C)(C)C)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	3902.5	Semi standard non polar	33892256
Glasdegib,2TBDMS,isomer #1	CN1CCC(N(C(=O)NC2=CC=C(C#N)C=C2)[Si](C)(C)C(C)(C)C)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	3590.4	Standard non polar	33892256
Glasdegib,2TBDMS,isomer #1	CN1CCC(N(C(=O)NC2=CC=C(C#N)C=C2)[Si](C)(C)C(C)(C)C)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	4836.5	Standard polar	33892256
Glasdegib,2TBDMS,isomer #2	CN1CCC(NC(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C(C)(C)C)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	3815.2	Semi standard non polar	33892256
Glasdegib,2TBDMS,isomer #2	CN1CCC(NC(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C(C)(C)C)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	3532.7	Standard non polar	33892256
Glasdegib,2TBDMS,isomer #2	CN1CCC(NC(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C(C)(C)C)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	4666.5	Standard polar	33892256
Glasdegib,2TBDMS,isomer #3	CN1CCC(N(C(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1C1=NC2=CC=CC=C2[NH]1	3750.0	Semi standard non polar	33892256
Glasdegib,2TBDMS,isomer #3	CN1CCC(N(C(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1C1=NC2=CC=CC=C2[NH]1	3596.5	Standard non polar	33892256
Glasdegib,2TBDMS,isomer #3	CN1CCC(N(C(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1C1=NC2=CC=CC=C2[NH]1	4793.0	Standard polar	33892256
Glasdegib,3TBDMS,isomer #1	CN1CCC(N(C(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	3957.5	Semi standard non polar	33892256
Glasdegib,3TBDMS,isomer #1	CN1CCC(N(C(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	3759.3	Standard non polar	33892256
Glasdegib,3TBDMS,isomer #1	CN1CCC(N(C(=O)N(C2=CC=C(C#N)C=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1C1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C	4534.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glasdegib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aos-2962000000-d66a11ef5a1ea66ee99e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glasdegib 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 - Glasdegib 10V, Negative-QTOF	splash10-00xr-0759000000-3e084e4671f8a9ecc73e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glasdegib 20V, Negative-QTOF	splash10-0103-2779000000-4bb5e3ed0c8cf2f95f98	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glasdegib 40V, Negative-QTOF	splash10-014i-4900000000-7d7a37cf26b85e520042	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glasdegib 10V, Positive-QTOF	splash10-004i-0009000000-1c85b0f75db679432383	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glasdegib 20V, Positive-QTOF	splash10-004i-0249000000-b75055870831bbcfbc58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glasdegib 40V, Positive-QTOF	splash10-0002-3925000000-79908a8409ba2b0c58cb	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

32821809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Glasdegib

METLIN ID

Not Available

PubChem Compound

77256380

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 Glasdegib (HMDB0252735)

MOL for HMDB0252735 (Glasdegib)

3D MOL for HMDB0252735 (Glasdegib)

3D SDF for HMDB0252735 (Glasdegib)

3D-SDF for HMDB0252735 (Glasdegib)

PDB for HMDB0252735 (Glasdegib)

3D PDB for HMDB0252735 (Glasdegib)

SMILES for HMDB0252735 (Glasdegib)

INCHI for HMDB0252735 (Glasdegib)

Structure for HMDB0252735 (Glasdegib)

3D Structure for HMDB0252735 (Glasdegib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra