ID: ALA2252375

Max Phase: Preclinical

Molecular Formula: C21H32N2O4S

Molecular Weight: 408.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)cc1C

Standard InChI:  InChI=1S/C21H32N2O4S/c1-16-13-14-18(15-17(16)2)22-21(25)23-28(26,27)20-12-10-8-6-4-3-5-7-9-11-19(20)24/h13-15,20H,3-12H2,1-2H3,(H2,22,23,25)

Standard InChI Key:  KVRCRUVCZWOASI-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: 408.56

Molecular Weight (Monoisotopic): 408.2083

AlogP: 4.61

#Rotatable Bonds: 3

Polar Surface Area: 92.34

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.31

CX Basic pKa:

CX LogP: 5.65

CX LogD: 4.70

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.76

Np Likeness Score: -0.97

References

1. Li XH, Yang XL, Ling Y, Fan ZJ, Liang XM, Wang DQ, Chen FH, Li ZM..  (2005)  Synthesis and fungicidal activity of novel 2-oxocycloalkylsulfonylureas.,  53  (6): [PMID:15769157] [10.1021/jf0403944]

Source

Source(1):

• Scientific Literature