ID: ALA5207586

Max Phase: Preclinical

Molecular Formula: C21H24N2O4S

Molecular Weight: 400.50

Representations

Canonical SMILES:  O=C(Nc1ccccc1OC1CCCC1)c1ccccc1NS(=O)(=O)C1CC1

Standard InChI:  InChI=1S/C21H24N2O4S/c24-21(17-9-3-4-10-18(17)23-28(25,26)16-13-14-16)22-19-11-5-6-12-20(19)27-15-7-1-2-8-15/h3-6,9-12,15-16,23H,1-2,7-8,13-14H2,(H,22,24)

Standard InChI Key:  WRQVUPRGVGFSGN-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: 400.50

Molecular Weight (Monoisotopic): 400.1457

AlogP: 4.16

#Rotatable Bonds: 7

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: 3.41

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.73

Np Likeness Score: -1.16

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