(E)-N-(4-(3-(5-(2-(5-tert-butyloxazol-2-yl)vinyl)thiazol-2-ylamino)piperidine-1-carbonyl)phenyl)acrylamide

ID: ALA4753350

PubChem CID: 147107231

Max Phase: Preclinical

Molecular Formula: C27H31N5O3S

Molecular Weight: 505.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(/C=C/c4ncc(C(C)(C)C)o4)s3)C2)cc1

Standard InChI:  InChI=1S/C27H31N5O3S/c1-5-23(33)30-19-10-8-18(9-11-19)25(34)32-14-6-7-20(17-32)31-26-29-15-21(36-26)12-13-24-28-16-22(35-24)27(2,3)4/h5,8-13,15-16,20H,1,6-7,14,17H2,2-4H3,(H,29,31)(H,30,33)/b13-12+

Standard InChI Key:  BLUORUUGUNHQIW-OUKQBFOZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4753350

   ---

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: 505.64

Molecular Weight (Monoisotopic): 505.2148

AlogP: 5.44

#Rotatable Bonds: 7

Polar Surface Area: 100.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.99

CX Basic pKa: 3.81

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -1.27

References

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

Source

Source(1):

• Patent Bioactivity Data