Ethyl 2-(3-(1,2,3-thiadiazole-5-carboxamido)phenyl)-4-((4-(4-methylpiperazin-1-yl)phenyl)amino)thiazole-5-carboxylate

ID: ALA4475234

PubChem CID: 155537331

Max Phase: Preclinical

Molecular Formula: C26H27N7O3S2

Molecular Weight: 549.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1sc(-c2cccc(NC(=O)c3csnn3)c2)nc1Nc1ccc(N2CCN(C)CC2)cc1

Standard InChI:  InChI=1S/C26H27N7O3S2/c1-3-36-26(35)22-23(27-18-7-9-20(10-8-18)33-13-11-32(2)12-14-33)29-25(38-22)17-5-4-6-19(15-17)28-24(34)21-16-37-31-30-21/h4-10,15-16,27H,3,11-14H2,1-2H3,(H,28,34)

Standard InChI Key:  YTENFKLGMIPETK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4475234

   ---

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: 549.68

Molecular Weight (Monoisotopic): 549.1617

AlogP: 4.59

#Rotatable Bonds: 8

Polar Surface Area: 112.58

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.89

CX Basic pKa: 7.97

CX LogP: 6.51

CX LogD: 5.83

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: -2.16

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