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

ID: ALA4528929

PubChem CID: 155545032

Max Phase: Preclinical

Molecular Formula: C31H33N5O4S

Molecular Weight: 571.70

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H33N5O4S/c1-4-40-31(38)27-28(32-23-10-14-26(15-11-23)36-16-18-39-19-17-36)34-30(41-27)22-6-5-7-24(20-22)33-29(37)21-8-12-25(13-9-21)35(2)3/h5-15,20,32H,4,16-19H2,1-3H3,(H,33,37)

Standard InChI Key:  OLOCBXIWWNKMFS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 25 33  1  0
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 39 41  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4528929

   ---

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: 571.70

Molecular Weight (Monoisotopic): 571.2253

AlogP: 5.89

#Rotatable Bonds: 9

Polar Surface Area: 96.03

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.23

CX LogP: 7.57

CX LogD: 7.57

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: -1.87

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