N-(4-(3-(5-((5-tert-butyloxazol-2-yl)methylthio)thiazol-2-ylamino)piperidin-1-ylsulfonyl)phenyl)acrylamide

ID: ALA4756935

Chembl Id: CHEMBL4756935

PubChem CID: 137358500

Max Phase: Preclinical

Molecular Formula: C25H31N5O4S3

Molecular Weight: 561.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1

Standard InChI:  InChI=1S/C25H31N5O4S3/c1-5-21(31)28-17-8-10-19(11-9-17)37(32,33)30-12-6-7-18(15-30)29-24-27-14-23(36-24)35-16-22-26-13-20(34-22)25(2,3)4/h5,8-11,13-14,18H,1,6-7,12,15-16H2,2-4H3,(H,27,29)(H,28,31)

Standard InChI Key:  AYHWTHWMLDRSHF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4756935

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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: 561.76

Molecular Weight (Monoisotopic): 561.1538

AlogP: 5.11

#Rotatable Bonds: 9

Polar Surface Area: 117.43

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.69

CX Basic pKa: 3.26

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -1.81

References

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

Source

Source(1):

• Patent Bioactivity Data