ID: ALA2252373

Max Phase: Preclinical

Molecular Formula: C19H26Cl2N2O4S

Molecular Weight: 449.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1cc(Cl)ccc1Cl)NS(=O)(=O)C1CCCCCCCCCCC1=O

Standard InChI:  InChI=1S/C19H26Cl2N2O4S/c20-14-11-12-15(21)16(13-14)22-19(25)23-28(26,27)18-10-8-6-4-2-1-3-5-7-9-17(18)24/h11-13,18H,1-10H2,(H2,22,23,25)

Standard InChI Key:  YOCMYJHQRXHVEH-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: 449.40

Molecular Weight (Monoisotopic): 448.0990

AlogP: 5.30

#Rotatable Bonds: 3

Polar Surface Area: 92.34

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.30

CX Basic pKa:

CX LogP: 5.83

CX LogD: 4.89

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -1.16

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