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

ID: ALA4757341

PubChem CID: 134257342

Max Phase: Preclinical

Molecular Formula: C19H28N6O4S

Molecular Weight: 436.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CC1

Standard InChI:  InChI=1S/C19H28N6O4S/c1-19(27)9-3-4-15(19)25-16(26)6-5-13-12-21-18(23-17(13)25)22-14-7-10-24(11-8-14)30(28,29)20-2/h5-6,12,14-15,20,27H,3-4,7-11H2,1-2H3,(H,21,22,23)/t15-,19-/m1/s1

Standard InChI Key:  ZNFRYRAIFLCMAF-DNVCBOLYSA-N

Molfile:  

 
     RDKit          2D

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   10.3635   -6.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7762   -7.1360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1846   -6.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3159   -7.5528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3148   -8.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0228   -8.7813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0210   -7.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7297   -7.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7285   -8.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4386   -8.7857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1544   -8.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1556   -7.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4410   -7.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8610   -8.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4397   -9.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7772  -10.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0276  -10.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8448  -10.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0994  -10.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8773   -9.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6769  -10.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6068   -8.7804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8994   -8.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8994   -7.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1961   -7.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4857   -7.5498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4831   -8.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909   -8.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703   -7.5434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0701   -8.3606    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
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  8 13  1  0
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 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
 19 20  1  0
 19 21  1  1
  5 22  1  0
 22 23  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26  2  1  0
  2 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4757341

   ---

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: 436.54

Molecular Weight (Monoisotopic): 436.1893

AlogP: 0.61

#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: 2.68

CX LogP: -0.64

CX LogD: -0.64

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -0.60

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