ID: ALA5202757

Max Phase: Preclinical

Molecular Formula: C18H18N2O4S

Molecular Weight: 358.42

Representations

Canonical SMILES:  O=C(c1ccccc1NS(=O)(=O)C1CC1)N1CCOc2ccccc21

Standard InChI:  InChI=1S/C18H18N2O4S/c21-18(20-11-12-24-17-8-4-3-7-16(17)20)14-5-1-2-6-15(14)19-25(22,23)13-9-10-13/h1-8,13,19H,9-12H2

Standard InChI Key:  GORJEPDWXRKFQY-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: 358.42

Molecular Weight (Monoisotopic): 358.0987

AlogP: 2.63

#Rotatable Bonds: 4

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.60

CX Basic pKa:

CX LogP: 1.74

CX LogD: 1.56

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.91

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