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

ID: ALA4548804

PubChem CID: 155548954

Max Phase: Preclinical

Molecular Formula: C28H24FN5O4S

Molecular Weight: 545.60

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H24FN5O4S/c29-20-8-4-17(5-9-20)26(36)32-22-3-1-2-19(16-22)27-33-25(23(39-27)24(30)35)31-21-10-6-18(7-11-21)28(37)34-12-14-38-15-13-34/h1-11,16,31H,12-15H2,(H2,30,35)(H,32,36)

Standard InChI Key:  PQAYCOHGNVZBLK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4548804

   ---

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: 545.60

Molecular Weight (Monoisotopic): 545.1533

AlogP: 4.52

#Rotatable Bonds: 7

Polar Surface Area: 126.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.79

CX Basic pKa: ┄

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -1.97

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