2-(3-(4-(tert-butyl)benzamido)phenyl)-N-isopropyl-4-((4-morpholinophenyl)amino)thiazole-5-carboxamide

ID: ALA4476146

PubChem CID: 155538200

Max Phase: Preclinical

Molecular Formula: C34H39N5O3S

Molecular Weight: 597.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)NC(=O)c1sc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)nc1Nc1ccc(N2CCOCC2)cc1

Standard InChI:  InChI=1S/C34H39N5O3S/c1-22(2)35-32(41)29-30(36-26-13-15-28(16-14-26)39-17-19-42-20-18-39)38-33(43-29)24-7-6-8-27(21-24)37-31(40)23-9-11-25(12-10-23)34(3,4)5/h6-16,21-22,36H,17-20H2,1-5H3,(H,35,41)(H,37,40)

Standard InChI Key:  ZXJIJNHXMGZWCG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476146

   ---

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: 597.79

Molecular Weight (Monoisotopic): 597.2774

AlogP: 7.08

#Rotatable Bonds: 8

Polar Surface Area: 95.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.39

CX LogP: 8.50

CX LogD: 8.50

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.20

Np Likeness Score: -1.82

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