ID: ALA574651

Max Phase: Preclinical

Molecular Formula: C20H25N3O4S2

Molecular Weight: 435.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCNC(=O)c1c(NC(=O)NS(=O)(=O)c2ccccc2)sc2c1CCCCC2

Standard InChI:  InChI=1S/C20H25N3O4S2/c1-2-13-21-18(24)17-15-11-7-4-8-12-16(15)28-19(17)22-20(25)23-29(26,27)14-9-5-3-6-10-14/h3,5-6,9-10H,2,4,7-8,11-13H2,1H3,(H,21,24)(H2,22,23,25)

Standard InChI Key:  OUDXNOQMKPCNTJ-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: 435.57

Molecular Weight (Monoisotopic): 435.1286

AlogP: 3.67

#Rotatable Bonds: 6

Polar Surface Area: 104.37

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.57

CX Basic pKa:

CX LogP: 5.05

CX LogD: 4.11

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -1.93

References

1. El-Sherbeny MA, Abdel-Aziz AA, Ahmed MA..  (2010)  Synthesis and antitumor evaluation of novel diarylsulfonylurea derivatives: molecular modeling applications.,  45  (2): [PMID:19939520] [10.1016/j.ejmech.2009.11.014]

Source

Source(1):

• Scientific Literature