N-(5-((5-tert-butyloxazol-2-yl)methylthio)thiazol-2-yl)-4-(4-(dimethylamino)but-2-enamido)benzamide

ID: ALA4756353

Chembl Id: CHEMBL4756353

PubChem CID: 145749956

Max Phase: Preclinical

Molecular Formula: C24H29N5O3S2

Molecular Weight: 499.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)cc1

Standard InChI:  InChI=1S/C24H29N5O3S2/c1-24(2,3)18-13-25-20(32-18)15-33-21-14-26-23(34-21)28-22(31)16-8-10-17(11-9-16)27-19(30)7-6-12-29(4)5/h6-11,13-14H,12,15H2,1-5H3,(H,27,30)(H,26,28,31)/b7-6+

Standard InChI Key:  SCIUSXXNEKMFGZ-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA4756353

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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: 499.66

Molecular Weight (Monoisotopic): 499.1712

AlogP: 5.03

#Rotatable Bonds: 9

Polar Surface Area: 100.36

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.44

CX Basic pKa: 8.81

CX LogP: 3.90

CX LogD: 2.48

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -1.47

References

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

Source

Source(1):

• Patent Bioactivity Data