N-(4-(3-(5-((5-chloro-4-(trifluoromethyl)pyridin-2-ylamino)methyl)thiazol-2-ylamino)piperidine-1-carbonyl)phenyl)acrylamide

ID: ALA4763202

PubChem CID: 146646558

Max Phase: Preclinical

Molecular Formula: C25H24ClF3N6O2S

Molecular Weight: 565.02

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(CNc4cc(C(F)(F)F)c(Cl)cn4)s3)C2)cc1

Standard InChI:  InChI=1S/C25H24ClF3N6O2S/c1-2-22(36)33-16-7-5-15(6-8-16)23(37)35-9-3-4-17(14-35)34-24-32-12-18(38-24)11-30-21-10-19(25(27,28)29)20(26)13-31-21/h2,5-8,10,12-13,17H,1,3-4,9,11,14H2,(H,30,31)(H,32,34)(H,33,36)

Standard InChI Key:  ALIURTYZQYAYDF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   23.6557   -7.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4011   -7.9184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.9456   -7.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5343   -6.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7357   -6.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0902   -8.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8295   -7.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7074   -3.9233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7063   -3.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9981   -2.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4135   -2.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9970   -1.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.3757   -7.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3372   -8.4719    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   28.6639   -6.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 29  2  0
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 31 32  1  0
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 35 37  1  0
 35 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4763202

   ---

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: 565.02

Molecular Weight (Monoisotopic): 564.1322

AlogP: 5.66

#Rotatable Bonds: 8

Polar Surface Area: 99.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.95

CX Basic pKa: 4.35

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -1.83

References

1.  (2020)  Inhibitors of cyclin-dependent kinases, 

Source

Source(1):

• Patent Bioactivity Data