2-(Cyclopropanesulfonamido)-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)benzamide

ID: ALA5207415

Chembl Id: CHEMBL5207415

PubChem CID: 168295712

Max Phase: Preclinical

Molecular Formula: C18H18N2O5S

Molecular Weight: 374.42

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1NS(=O)(=O)C1CC1

Standard InChI:  InChI=1S/C18H18N2O5S/c21-18(19-12-5-8-16-17(11-12)25-10-9-24-16)14-3-1-2-4-15(14)20-26(22,23)13-6-7-13/h1-5,8,11,13,20H,6-7,9-10H2,(H,19,21)

Standard InChI Key:  UNMLUACKKRUNNG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5207415

   ---

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: 374.42

Molecular Weight (Monoisotopic): 374.0936

AlogP: 2.61

#Rotatable Bonds: 5

Polar Surface Area: 93.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.60

CX Basic pKa: ┄

CX LogP: 1.72

CX LogD: 1.54

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.84

Np Likeness Score: -1.68

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