2-(3-(4-fluorobenzamido)phenyl)-4-((4-morpholinophenyl)amino)thiazole-5-carboxylic acid

ID: ALA4528322

PubChem CID: 155544589

Max Phase: Preclinical

Molecular Formula: C27H23FN4O4S

Molecular Weight: 518.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c(C(=O)O)s2)c1)c1ccc(F)cc1

Standard InChI:  InChI=1S/C27H23FN4O4S/c28-19-6-4-17(5-7-19)25(33)30-21-3-1-2-18(16-21)26-31-24(23(37-26)27(34)35)29-20-8-10-22(11-9-20)32-12-14-36-15-13-32/h1-11,16,29H,12-15H2,(H,30,33)(H,34,35)

Standard InChI Key:  AFHLSWBRRQSIGQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4528322

   ---

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: 518.57

Molecular Weight (Monoisotopic): 518.1424

AlogP: 5.48

#Rotatable Bonds: 7

Polar Surface Area: 103.79

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.25

CX Basic pKa: 2.32

CX LogP: 6.59

CX LogD: 3.46

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.30

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