3-(4-acrylamidobenzamido)-N-(5-((5-tert-butyloxazol-2-yl)methylthio)thiazol-2-yl)benzamide

ID: ALA4761637

Chembl Id: CHEMBL4761637

PubChem CID: 145749943

Max Phase: Preclinical

Molecular Formula: C28H27N5O4S2

Molecular Weight: 561.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)c2)cc1

Standard InChI:  InChI=1S/C28H27N5O4S2/c1-5-22(34)31-19-11-9-17(10-12-19)25(35)32-20-8-6-7-18(13-20)26(36)33-27-30-15-24(39-27)38-16-23-29-14-21(37-23)28(2,3)4/h5-15H,1,16H2,2-4H3,(H,31,34)(H,32,35)(H,30,33,36)

Standard InChI Key:  BSNLHQAHNBSHIX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4761637

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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: 561.69

Molecular Weight (Monoisotopic): 561.1504

AlogP: 6.35

#Rotatable Bonds: 9

Polar Surface Area: 126.22

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.38

CX Basic pKa: 0.54

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.16

Np Likeness Score: -1.49

References

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

Source

Source(1):

• Patent Bioactivity Data