8-[(1S,2S)-2-hydroxy-2-methyl-cyclopentyl]-2-[(1-thiazol-2-ylsulfonyl-4-piperidyl)amino]pyrido[2,3-d]pyrimidin-7-one

ID: ALA4763871

PubChem CID: 134253079

Max Phase: Preclinical

Molecular Formula: C21H26N6O4S2

Molecular Weight: 490.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@]1(O)CCC[C@@H]1n1c(=O)ccc2cnc(NC3CCN(S(=O)(=O)c4nccs4)CC3)nc21

Standard InChI:  InChI=1S/C21H26N6O4S2/c1-21(29)8-2-3-16(21)27-17(28)5-4-14-13-23-19(25-18(14)27)24-15-6-10-26(11-7-15)33(30,31)20-22-9-12-32-20/h4-5,9,12-13,15-16,29H,2-3,6-8,10-11H2,1H3,(H,23,24,25)/t16-,21-/m0/s1

Standard InChI Key:  OFUSTOXZRPWIMF-KKSFZXQISA-N

Molfile:  

 
     RDKit          2D

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   22.6988   -8.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4955   -7.9871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4763871

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 490.61

Molecular Weight (Monoisotopic): 490.1457

AlogP: 1.99

#Rotatable Bonds: 5

Polar Surface Area: 130.31

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.68

CX LogP: 1.05

CX LogD: 1.05

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.56

Np Likeness Score: -0.90

References

1. Abdel-Magid AF..  (2021)  Potential of Cyclin-Dependent Kinase Inhibitors as Cancer Therapy.,  12  (2): [PMID:33603963] [10.1021/acsmedchemlett.1c00017]

Source

Source(1):

• Scientific Literature