2-[8-[(1R,3R)-3-hydroxycyclohexyl]-2-[(1-methylsulfonyl-4-piperidyl)amino]-7-oxo-pyrido[2,3-d]pyrimidin-6-yl]acetamide

ID: ALA4800105

PubChem CID: 134253173

Max Phase: Preclinical

Molecular Formula: C21H30N6O5S

Molecular Weight: 478.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)N1CCC(Nc2ncc3cc(CC(N)=O)c(=O)n([C@@H]4CCC[C@@H](O)C4)c3n2)CC1

Standard InChI:  InChI=1S/C21H30N6O5S/c1-33(31,32)26-7-5-15(6-8-26)24-21-23-12-14-9-13(10-18(22)29)20(30)27(19(14)25-21)16-3-2-4-17(28)11-16/h9,12,15-17,28H,2-8,10-11H2,1H3,(H2,22,29)(H,23,24,25)/t16-,17-/m1/s1

Standard InChI Key:  MMHOKKKPDYDUDS-IAGOWNOFSA-N

Molfile:  

 
     RDKit          2D

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   17.4867  -20.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0379  -18.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3272  -19.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1964  -21.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4857  -21.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4815  -22.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1862  -22.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6002  -22.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0
 27 10  1  1
 31 33  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4800105

   ---

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: 478.58

Molecular Weight (Monoisotopic): 478.1998

AlogP: 0.13

#Rotatable Bonds: 6

Polar Surface Area: 160.51

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.66

CX LogP: -1.91

CX LogD: -1.91

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -0.92

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