N-(3-(3-(5-((5-tert-butyloxazol-2-yl)methylthio)thiazol-2-ylamino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide

ID: ALA4752989

Chembl Id: CHEMBL4752989

PubChem CID: 145749877

Max Phase: Preclinical

Molecular Formula: C29H38N6O3S2

Molecular Weight: 582.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1cccc(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)c1

Standard InChI:  InChI=1S/C29H38N6O3S2/c1-29(2,3)23-16-30-25(38-23)19-39-26-17-31-28(40-26)33-22-11-7-14-35(18-22)27(37)20-9-6-10-21(15-20)32-24(36)12-8-13-34(4)5/h6,8-10,12,15-17,22H,7,11,13-14,18-19H2,1-5H3,(H,31,33)(H,32,36)/b12-8+

Standard InChI Key:  CXCNOMPSSIJKDE-XYOKQWHBSA-N

Alternative Forms

1. Parent:

   

   ALA4752989

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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: 582.80

Molecular Weight (Monoisotopic): 582.2447

AlogP: 5.49

#Rotatable Bonds: 10

Polar Surface Area: 103.60

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.81

CX LogP: 3.85

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: -1.62

References

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

Source

Source(1):

• Patent Bioactivity Data