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

ID: ALA4556566

PubChem CID: 155557221

Max Phase: Preclinical

Molecular Formula: C30H30FN5O3S

Molecular Weight: 559.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1sc(-c2cccc(NC(=O)c3cccc(F)c3)c2)nc1Nc1ccc(N2CCN(C)CC2)cc1

Standard InChI:  InChI=1S/C30H30FN5O3S/c1-3-39-30(38)26-27(32-23-10-12-25(13-11-23)36-16-14-35(2)15-17-36)34-29(40-26)21-7-5-9-24(19-21)33-28(37)20-6-4-8-22(31)18-20/h4-13,18-19,32H,3,14-17H2,1-2H3,(H,33,37)

Standard InChI Key:  QCLRLLDHZQXDLG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4556566

   ---

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: 559.67

Molecular Weight (Monoisotopic): 559.2053

AlogP: 5.87

#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: 7.67

CX LogD: 7.00

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: -1.94

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