Ethyl 2-(3-(4-fluorobenzamido)phenyl)-4-((4-morpholinophenyl)amino)thiazole-5-carboxylate

ID: ALA4568697

PubChem CID: 155560427

Max Phase: Preclinical

Molecular Formula: C29H27FN4O4S

Molecular Weight: 546.62

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H27FN4O4S/c1-2-38-29(36)25-26(31-22-10-12-24(13-11-22)34-14-16-37-17-15-34)33-28(39-25)20-4-3-5-23(18-20)32-27(35)19-6-8-21(30)9-7-19/h3-13,18,31H,2,14-17H2,1H3,(H,32,35)

Standard InChI Key:  AOQTYPWBJXUOQT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4568697

   ---

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: 546.62

Molecular Weight (Monoisotopic): 546.1737

AlogP: 5.96

#Rotatable Bonds: 8

Polar Surface Area: 92.79

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: 2.38

CX LogP: 7.61

CX LogD: 7.61

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -1.98

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