ID: ALA480341

Max Phase: Preclinical

Molecular Formula: C23H27N3O5S3

Molecular Weight: 521.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)Nc2nccs2)cc1

Standard InChI:  InChI=1S/C23H27N3O5S3/c1-4-5-11-31-23(28)26-34(29,30)21-19(14-18(33-21)13-15(2)3)16-6-8-17(9-7-16)20(27)25-22-24-10-12-32-22/h6-10,12,14-15H,4-5,11,13H2,1-3H3,(H,26,28)(H,24,25,27)

Standard InChI Key:  FZUTXAXDNREPQS-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: 521.69

Molecular Weight (Monoisotopic): 521.1113

AlogP: 5.54

#Rotatable Bonds: 10

Polar Surface Area: 114.46

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.61

CX Basic pKa:

CX LogP: 6.36

CX LogD: 5.42

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -1.12

References

1. Wallinder C, Botros M, Rosenström U, Guimond MO, Beaudry H, Nyberg F, Gallo-Payet N, Hallberg A, Alterman M..  (2008)  Selective angiotensin II AT2 receptor agonists: Benzamide structure-activity relationships.,  16  (14): [PMID:18599297] [10.1016/j.bmc.2008.05.066]

Source

Source(1):

• Scientific Literature