Ethyl 2-(3-(4-cyanobenzamido)phenyl)-4-((4-(4-methylpiperazin-1-yl)phenyl)amino)thiazole-5-carboxylate

ID: ALA4548153

PubChem CID: 155554136

Max Phase: Preclinical

Molecular Formula: C31H30N6O3S

Molecular Weight: 566.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1sc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)nc1Nc1ccc(N2CCN(C)CC2)cc1

Standard InChI:  InChI=1S/C31H30N6O3S/c1-3-40-31(39)27-28(33-24-11-13-26(14-12-24)37-17-15-36(2)16-18-37)35-30(41-27)23-5-4-6-25(19-23)34-29(38)22-9-7-21(20-32)8-10-22/h4-14,19,33H,3,15-18H2,1-2H3,(H,34,38)

Standard InChI Key:  HQFMEJGQHZUWOO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4548153

   ---

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: 566.69

Molecular Weight (Monoisotopic): 566.2100

AlogP: 5.61

#Rotatable Bonds: 8

Polar Surface Area: 110.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.97

CX LogP: 7.39

CX LogD: 6.71

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: -1.88

References

1. Guo X, Yang D, Fan Z, Zhang N, Zhao B, Huang C, Wang F, Ma R, Meng M, Deng Y..  (2019)  Discovery and structure-activity relationship of novel diphenylthiazole derivatives as BTK inhibitor with potent activity against B cell lymphoma cell lines.,  178  [PMID:31234030] [10.1016/j.ejmech.2019.06.035]

Source

Source(1):

• Scientific Literature