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

ID: ALA4540717

PubChem CID: 155549854

Max Phase: Preclinical

Molecular Formula: C31H30F3N5O3S

Molecular Weight: 609.67

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H30F3N5O3S/c1-3-42-30(41)26-27(35-23-11-13-25(14-12-23)39-17-15-38(2)16-18-39)37-29(43-26)21-5-4-6-24(19-21)36-28(40)20-7-9-22(10-8-20)31(32,33)34/h4-14,19,35H,3,15-18H2,1-2H3,(H,36,40)

Standard InChI Key:  SUTGOUSCFVKYEA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4540717

   ---

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: 609.67

Molecular Weight (Monoisotopic): 609.2021

AlogP: 6.75

#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: ┄

CX Basic pKa: 7.97

CX LogP: 8.41

CX LogD: 7.74

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: -1.78

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