4-[[6-chloro-8-[(1R,2R)-2-hydroxy-2-methyl-cyclopentyl]-7-oxo-pyrido[2,3-d]pyrimidin-2-yl]amino]-N-methyl-piperidine-1-sulfonamide

ID: ALA4798327

PubChem CID: 134247585

Max Phase: Preclinical

Molecular Formula: C19H27ClN6O4S

Molecular Weight: 470.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNS(=O)(=O)N1CCC(Nc2ncc3cc(Cl)c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CC1

Standard InChI:  InChI=1S/C19H27ClN6O4S/c1-19(28)7-3-4-15(19)26-16-12(10-14(20)17(26)27)11-22-18(24-16)23-13-5-8-25(9-6-13)31(29,30)21-2/h10-11,13,15,21,28H,3-9H2,1-2H3,(H,22,23,24)/t15-,19-/m1/s1

Standard InChI Key:  VKQLKJVYGXNJBA-DNVCBOLYSA-N

Molfile:  

 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   11.2673  -11.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6801  -12.3941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0885  -11.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2198  -12.8109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2187  -13.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9267  -14.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9249  -12.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6335  -12.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6323  -13.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3424  -14.0438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0583  -13.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0595  -12.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3448  -12.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7648  -14.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3435  -14.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6811  -15.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9314  -16.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7487  -16.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0033  -15.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5106  -14.0385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8032  -13.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8033  -12.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1000  -12.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3895  -12.8079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3869  -13.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0947  -14.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9741  -12.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7682  -12.4025    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.7811  -15.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5808  -15.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9740  -13.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 11 14  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 15 10  1  1
  5 20  1  0
 20 21  1  0
 21 22  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24  2  1  0
  2 27  1  0
 12 28  1  0
 19 29  1  0
 19 30  1  1
 27 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4798327

   ---

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: 470.98

Molecular Weight (Monoisotopic): 470.1503

AlogP: 1.26

#Rotatable Bonds: 5

Polar Surface Area: 129.45

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.57

CX Basic pKa: 2.57

CX LogP: 0.02

CX LogD: 0.02

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -0.73

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