N-(2-(5-(2-Ethoxyphenyl)-4H-1,2,4-triazol-3-yl)phenyl)cyclopropanesulfonamide

ID: ALA5209190

Chembl Id: CHEMBL5209190

PubChem CID: 168297094

Max Phase: Preclinical

Molecular Formula: C19H20N4O3S

Molecular Weight: 384.46

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1-c1nnc(-c2ccccc2NS(=O)(=O)C2CC2)[nH]1

Standard InChI:  InChI=1S/C19H20N4O3S/c1-2-26-17-10-6-4-8-15(17)19-20-18(21-22-19)14-7-3-5-9-16(14)23-27(24,25)13-11-12-13/h3-10,13,23H,2,11-12H2,1H3,(H,20,21,22)

Standard InChI Key:  VMUSCGXPKDKOFC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5209190

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 384.46

Molecular Weight (Monoisotopic): 384.1256

AlogP: 3.44

#Rotatable Bonds: 7

Polar Surface Area: 96.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.14

CX Basic pKa: 1.91

CX LogP: 2.29

CX LogD: 2.22

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -1.10

References

1. Sharma S, Peng Q, Vadukoot AK, Aretz CD, Jensen AA, Wallick AI, Dong X, Hopkins CR..  (2022)  Synthesis and Biological Characterization of a Series of 2-Sulfonamidebenzamides as Allosteric Modulators of MrgX1.,  13  (5.0): [PMID:35586421] [10.1021/acsmedchemlett.2c00100]

Source

Source(1):

• Scientific Literature