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

ID: ALA4530794

PubChem CID: 155545977

Max Phase: Preclinical

Molecular Formula: C30H27FN4O5S

Molecular Weight: 574.63

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H27FN4O5S/c1-2-40-30(38)25-26(32-23-12-8-20(9-13-23)29(37)35-14-16-39-17-15-35)34-28(41-25)21-4-3-5-24(18-21)33-27(36)19-6-10-22(31)11-7-19/h3-13,18,32H,2,14-17H2,1H3,(H,33,36)

Standard InChI Key:  WXXCNLLNFZMAPE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4530794

   ---

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: 574.63

Molecular Weight (Monoisotopic): 574.1686

AlogP: 5.59

#Rotatable Bonds: 8

Polar Surface Area: 109.86

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.24

CX Basic pKa: ┄

CX LogP: 6.80

CX LogD: 6.80

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.26

Np Likeness Score: -1.92

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