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

ID: ALA4534997

PubChem CID: 155548024

Max Phase: Preclinical

Molecular Formula: C30H29ClFN5O3S

Molecular Weight: 594.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1sc(-c2cccc(NC(=O)c3ccc(F)c(Cl)c3)c2)nc1Nc1ccc(N2CCN(C)CC2)cc1

Standard InChI:  InChI=1S/C30H29ClFN5O3S/c1-3-40-30(39)26-27(33-21-8-10-23(11-9-21)37-15-13-36(2)14-16-37)35-29(41-26)20-5-4-6-22(17-20)34-28(38)19-7-12-25(32)24(31)18-19/h4-12,17-18,33H,3,13-16H2,1-2H3,(H,34,38)

Standard InChI Key:  YYFXLETUSXMRPE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4534997

   ---

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: 594.11

Molecular Weight (Monoisotopic): 593.1664

AlogP: 6.53

#Rotatable Bonds: 8

Polar Surface Area: 86.80

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.96

CX Basic pKa: 7.97

CX LogP: 8.28

CX LogD: 7.61

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -2.07

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