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

ID: ALA4761001

PubChem CID: 137358236

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)Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1

Standard InChI:  InChI=1S/C29H38N6O3S2/c1-29(2,3)23-16-30-25(38-23)19-39-26-17-31-28(40-26)33-22-8-6-15-35(18-22)27(37)20-10-12-21(13-11-20)32-24(36)9-7-14-34(4)5/h7,9-13,16-17,22H,6,8,14-15,18-19H2,1-5H3,(H,31,33)(H,32,36)/b9-7+

Standard InChI Key:  LRXFEHJUJZDISP-VQHVLOKHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4761001

   ---

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: 13.91

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: -1.54

References

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

Source

Source(1):

• Patent Bioactivity Data