ID: ALA1333494

Max Phase: Preclinical

Molecular Formula: C21H21N3O3S

Molecular Weight: 395.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3cccnc3)ccc2C)cc1

Standard InChI:  InChI=1S/C21H21N3O3S/c1-15-5-9-19(10-6-15)24-28(26,27)20-12-18(8-7-16(20)2)21(25)23-14-17-4-3-11-22-13-17/h3-13,24H,14H2,1-2H3,(H,23,25)

Standard InChI Key:  BOTSTVSJFTXAMF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 395.48

Molecular Weight (Monoisotopic): 395.1304

AlogP: 3.43

#Rotatable Bonds: 6

Polar Surface Area: 88.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.93

CX Basic pKa: 4.82

CX LogP: 3.07

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -2.12

References

1. PubChem BioAssay data set, 

2. Sammons MF, Kharade SV, Filipski KJ, Boehm M, Smith AC, Shavnya A, Fernando DP, Dowling MS, Carpino PA, Castle NA, Zellmer SG, Antonio BM, Gosset JR, Carlo A, Denton JS..  (2018)  Discovery and in Vitro Optimization of 3-Sulfamoylbenzamides as ROMK Inhibitors.,  9  (2): [PMID:29456800] [10.1021/acsmedchemlett.7b00481]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays