N-(5-((5-tert-butyloxazol-2-yl)methylthio)thiazol-2-yl)-1-(4-(5-(dimethylamino)pent-2-enamido)benzoyl)piperidine-3-carboxamide

ID: ALA4753717

Chembl Id: CHEMBL4753717

PubChem CID: 162653987

Max Phase: Preclinical

Molecular Formula: C31H40N6O4S2

Molecular Weight: 624.83

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H40N6O4S2/c1-31(2,3)24-17-32-26(41-24)20-42-27-18-33-30(43-27)35-28(39)22-9-8-16-37(19-22)29(40)21-11-13-23(14-12-21)34-25(38)10-6-7-15-36(4)5/h6,10-14,17-18,22H,7-9,15-16,19-20H2,1-5H3,(H,34,38)(H,33,35,39)/b10-6+

Standard InChI Key:  IFAKQBBVXIIUEC-UXBLZVDNSA-N

Alternative Forms

1. Parent:

   

   ALA4753717

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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: 624.83

Molecular Weight (Monoisotopic): 624.2552

AlogP: 5.66

#Rotatable Bonds: 11

Polar Surface Area: 120.67

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.93

CX Basic pKa: 9.46

CX LogP: 2.72

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: -1.61

References

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

Source

Source(1):

• Patent Bioactivity Data