SID49717996

ID: ALA1333494

Chembl Id: CHEMBL1333494

PubChem CID: 2980278

Max Phase: Preclinical

Molecular Formula: C21H21N3O3S

Molecular Weight: 395.48

Molecule Type: Small molecule

Names and Identifiers

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

Alternative Forms

1. Parent:

   

   ALA1333494

   4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide

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

Calculated 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: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

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