2-(3-(4-(tert-butyl)benzamido)phenyl)-4-((4-(morpholine-4-carbonyl)phenyl)amino)thiazole-5-carboxamide

ID: ALA4587485

Chembl Id: CHEMBL4587485

PubChem CID: 155566610

Max Phase: Preclinical

Molecular Formula: C32H33N5O4S

Molecular Weight: 583.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)c(C(N)=O)s3)c2)cc1

Standard InChI:  InChI=1S/C32H33N5O4S/c1-32(2,3)23-11-7-20(8-12-23)29(39)35-25-6-4-5-22(19-25)30-36-28(26(42-30)27(33)38)34-24-13-9-21(10-14-24)31(40)37-15-17-41-18-16-37/h4-14,19,34H,15-18H2,1-3H3,(H2,33,38)(H,35,39)

Standard InChI Key:  VWAFRPRINKYKJN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4587485

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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: 583.71

Molecular Weight (Monoisotopic): 583.2253

AlogP: 5.67

#Rotatable Bonds: 7

Polar Surface Area: 126.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.79

CX Basic pKa: ┄

CX LogP: 6.69

CX LogD: 6.69

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.26

Np Likeness Score: -1.79

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