2-(3-(4-(tert-butyl)benzamido)phenyl)-4-((4-(4-methylpiperazin-1-yl)phenyl)amino)thiazole-5-carboxamide

ID: ALA4525695

PubChem CID: 155543272

Max Phase: Preclinical

Molecular Formula: C32H36N6O2S

Molecular Weight: 568.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4)sc3C(N)=O)cc2)CC1

Standard InChI:  InChI=1S/C32H36N6O2S/c1-32(2,3)23-10-8-21(9-11-23)30(40)35-25-7-5-6-22(20-25)31-36-29(27(41-31)28(33)39)34-24-12-14-26(15-13-24)38-18-16-37(4)17-19-38/h5-15,20,34H,16-19H2,1-4H3,(H2,33,39)(H,35,40)

Standard InChI Key:  YDUDHCMEKOLHHK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4525695

   ---

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: 568.75

Molecular Weight (Monoisotopic): 568.2620

AlogP: 5.95

#Rotatable Bonds: 7

Polar Surface Area: 103.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.85

CX Basic pKa: 7.97

CX LogP: 7.57

CX LogD: 6.89

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.25

Np Likeness Score: -1.75

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