4-[(8-cycloheptyl-7-oxo-pyrido[2,3-d]pyrimidin-2-yl)amino]piperidine-1-sulfonamide

ID: ALA4753883

PubChem CID: 134247563

Max Phase: Preclinical

Molecular Formula: C19H28N6O3S

Molecular Weight: 420.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCCCC4)c3n2)CC1

Standard InChI:  InChI=1S/C19H28N6O3S/c20-29(27,28)24-11-9-15(10-12-24)22-19-21-13-14-7-8-17(26)25(18(14)23-19)16-5-3-1-2-4-6-16/h7-8,13,15-16H,1-6,9-12H2,(H2,20,27,28)(H,21,22,23)

Standard InChI Key:  PFJVPPHRFDWODX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   30.9253   -1.3207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.3337   -0.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4651   -1.7375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4639   -2.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1720   -2.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1702   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8788   -1.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8776   -2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5877   -2.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   36.5901   -1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0101   -2.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7559   -2.9651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.0485   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0486   -1.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.6348   -1.7346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6322   -2.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3400   -2.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2194   -1.7281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.5854   -3.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3151   -4.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4968   -4.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8451   -4.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9901   -5.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6625   -4.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1740   -5.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 22  1  0
 10 23  1  0
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 24 25  1  0
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 25 27  1  0
 26 28  1  0
 27 29  1  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4753883

   ---

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: 420.54

Molecular Weight (Monoisotopic): 420.1944

AlogP: 1.77

#Rotatable Bonds: 4

Polar Surface Area: 123.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.44

CX Basic pKa: 2.70

CX LogP: 0.82

CX LogD: 0.82

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.73

Np Likeness Score: -1.26

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