2-(3-((1R,4R)-4-methylcyclohexane-1-carboxamido)phenyl)-4-((4-(4-methylpiperazin-1-yl)phenyl)amino)thiazole-5-carboxamide

ID: ALA4552410

PubChem CID: 155554564

Max Phase: Preclinical

Molecular Formula: C29H36N6O2S

Molecular Weight: 532.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)[C@H]5CC[C@H](C)CC5)c4)sc3C(N)=O)cc2)CC1

Standard InChI:  InChI=1S/C29H36N6O2S/c1-19-6-8-20(9-7-19)28(37)32-23-5-3-4-21(18-23)29-33-27(25(38-29)26(30)36)31-22-10-12-24(13-11-22)35-16-14-34(2)15-17-35/h3-5,10-13,18-20,31H,6-9,14-17H2,1-2H3,(H2,30,36)(H,32,37)/t19-,20-

Standard InChI Key:  SAIKHPCPGOGLQF-MXVIHJGJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4552410

   ---

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: 532.71

Molecular Weight (Monoisotopic): 532.2620

AlogP: 5.17

#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: 13.50

CX Basic pKa: 7.97

CX LogP: 6.57

CX LogD: 5.90

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.39

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