N-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-2-((6-oxo-1,6-dihydropyridin-3-yl)amino)thiazole-4-carboxamide

ID: ALA4581465

Chembl Id: CHEMBL4581465

PubChem CID: 155561287

Max Phase: Preclinical

Molecular Formula: C17H14N4O4S

Molecular Weight: 370.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2c(c1)OCCO2)c1csc(Nc2ccc(=O)[nH]c2)n1

Standard InChI:  InChI=1S/C17H14N4O4S/c22-15-4-2-11(8-18-15)20-17-21-12(9-26-17)16(23)19-10-1-3-13-14(7-10)25-6-5-24-13/h1-4,7-9H,5-6H2,(H,18,22)(H,19,23)(H,20,21)

Standard InChI Key:  ZKWVVCZWJWJAFA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4581465

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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: 370.39

Molecular Weight (Monoisotopic): 370.0736

AlogP: 2.60

#Rotatable Bonds: 4

Polar Surface Area: 105.34

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.11

CX Basic pKa: 0.21

CX LogP: 1.39

CX LogD: 1.39

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.65

Np Likeness Score: -1.77

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