ID: ALA4175004

Max Phase: Preclinical

Molecular Formula: C18H18ClN5O3S

Molecular Weight: 419.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(=O)NCc2cn(C)nn2)cc1S(=O)(=O)Nc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C18H18ClN5O3S/c1-12-3-4-13(18(25)20-10-16-11-24(2)23-21-16)9-17(12)28(26,27)22-15-7-5-14(19)6-8-15/h3-9,11,22H,10H2,1-2H3,(H,20,25)

Standard InChI Key:  BAXYWZLAFRQNMU-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: 419.89

Molecular Weight (Monoisotopic): 419.0819

AlogP: 2.51

#Rotatable Bonds: 6

Polar Surface Area: 105.98

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.79

CX Basic pKa: 0.12

CX LogP: 2.51

CX LogD: 2.38

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -2.46

References

1. 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(1):

• Scientific Literature