2-((1H-Indazol-4-yl)amino)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)thiazole-4-carboxamide

ID: ALA4552565

Chembl Id: CHEMBL4552565

PubChem CID: 155556538

Max Phase: Preclinical

Molecular Formula: C19H15N5O3S

Molecular Weight: 393.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2c(c1)OCCO2)c1csc(Nc2cccc3[nH]ncc23)n1

Standard InChI:  InChI=1S/C19H15N5O3S/c25-18(21-11-4-5-16-17(8-11)27-7-6-26-16)15-10-28-19(23-15)22-13-2-1-3-14-12(13)9-20-24-14/h1-5,8-10H,6-7H2,(H,20,24)(H,21,25)(H,22,23)

Standard InChI Key:  JFIWZUORQMWYJP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4552565

   ---

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: 393.43

Molecular Weight (Monoisotopic): 393.0896

AlogP: 3.79

#Rotatable Bonds: 4

Polar Surface Area: 101.16

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.37

CX Basic pKa: 2.24

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -2.21

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