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

ID: ALA4537375

PubChem CID: 155548524

Max Phase: Preclinical

Molecular Formula: C29H29N5O4S

Molecular Weight: 543.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(C(=O)Nc2cccc(-c3nc(Nc4ccc(N5CCOCC5)cc4)c(C(=O)O)s3)c2)cc1

Standard InChI:  InChI=1S/C29H29N5O4S/c1-33(2)23-10-6-19(7-11-23)27(35)31-22-5-3-4-20(18-22)28-32-26(25(39-28)29(36)37)30-21-8-12-24(13-9-21)34-14-16-38-17-15-34/h3-13,18,30H,14-17H2,1-2H3,(H,31,35)(H,36,37)

Standard InChI Key:  HZBXZTXVXNOYKN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4537375

   ---

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: 543.65

Molecular Weight (Monoisotopic): 543.1940

AlogP: 5.41

#Rotatable Bonds: 8

Polar Surface Area: 107.03

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.51

CX Basic pKa: 2.96

CX LogP: 6.17

CX LogD: 3.42

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.27

Np Likeness Score: -1.82

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