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

ID: ALA5190795

Chembl Id: CHEMBL5190795

PubChem CID: 168283637

Max Phase: Preclinical

Molecular Formula: C19H19N3O4S

Molecular Weight: 385.45

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1-c1nnc(-c2ccccc2NS(=O)(=O)C2CC2)o1

Standard InChI:  InChI=1S/C19H19N3O4S/c1-2-25-17-10-6-4-8-15(17)19-21-20-18(26-19)14-7-3-5-9-16(14)22-27(23,24)13-11-12-13/h3-10,13,22H,2,11-12H2,1H3

Standard InChI Key:  ZKPHZKSATQTXPG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5190795

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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: 385.45

Molecular Weight (Monoisotopic): 385.1096

AlogP: 3.71

#Rotatable Bonds: 7

Polar Surface Area: 94.32

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.63

CX Basic pKa: ┄

CX LogP: 2.35

CX LogD: 2.17

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -1.34

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