2-((1H-Indazol-4-yl)amino)-N-(3,4,5-trimethoxyphenyl)thiazole-4-carboxamide

ID: ALA4574720

Chembl Id: CHEMBL4574720

PubChem CID: 155564231

Max Phase: Preclinical

Molecular Formula: C20H19N5O4S

Molecular Weight: 425.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)c2csc(Nc3cccc4[nH]ncc34)n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C20H19N5O4S/c1-27-16-7-11(8-17(28-2)18(16)29-3)22-19(26)15-10-30-20(24-15)23-13-5-4-6-14-12(13)9-21-25-14/h4-10H,1-3H3,(H,21,25)(H,22,26)(H,23,24)

Standard InChI Key:  CPRBKEORBHOHNV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4574720

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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: 425.47

Molecular Weight (Monoisotopic): 425.1158

AlogP: 4.04

#Rotatable Bonds: 7

Polar Surface Area: 110.39

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.37

CX Basic pKa: 2.24

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -1.79

References

1. Rabea SM, Baradaran-Heravi A, Balgi AD, Krause A, Hosseini Farahabadi S, Roberge M, Grierson DS..  (2019)  2-Aminothiazole-4-carboxamides Enhance Readthrough of Premature Termination Codons by Aminoglycosides.,  10  (5): [PMID:31097990] [10.1021/acsmedchemlett.8b00610]

Source

Source(1):

• Scientific Literature