ID: ALA386172

Max Phase: Preclinical

Molecular Formula: C22H27N3O5S2

Molecular Weight: 477.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1

Standard InChI:  InChI=1S/C22H27N3O5S2/c1-16(2)12-19-13-20(18-6-4-17(5-7-18)14-25-9-8-23-15-25)21(31-19)32(27,28)24-22(26)30-11-10-29-3/h4-9,13,15-16H,10-12,14H2,1-3H3,(H,24,26)

Standard InChI Key:  OXUVMXIUUVNYJO-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: 477.61

Molecular Weight (Monoisotopic): 477.1392

AlogP: 3.92

#Rotatable Bonds: 10

Polar Surface Area: 99.52

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.60

CX Basic pKa: 6.47

CX LogP: 3.21

CX LogD: 3.41

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.04

References

1. Wu X, Wan Y, Mahalingam AK, Murugaiah AM, Plouffe B, Botros M, Karlén A, Hallberg M, Gallo-Payet N, Alterman M..  (2006)  Selective angiotensin II AT2 receptor agonists: arylbenzylimidazole structure-activity relationships.,  49  (24): [PMID:17125268] [10.1021/jm0606185]

Source

Source(1):

• Scientific Literature