ID: ALA5207364

Max Phase: Preclinical

Molecular Formula: C17H18N2O4S

Molecular Weight: 346.41

Representations

Canonical SMILES:  COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)C2CC2)cc1

Standard InChI:  InChI=1S/C17H18N2O4S/c1-23-13-8-6-12(7-9-13)18-17(20)15-4-2-3-5-16(15)19-24(21,22)14-10-11-14/h2-9,14,19H,10-11H2,1H3,(H,18,20)

Standard InChI Key:  KQEUWCFCVCVHCU-UHFFFAOYSA-N

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

Properties

Molecular Weight: 346.41

Molecular Weight (Monoisotopic): 346.0987

AlogP: 2.85

#Rotatable Bonds: 6

Polar Surface Area: 84.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.60

CX Basic pKa:

CX LogP: 2.05

CX LogD: 1.87

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: -1.60

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