ID: ALA214592

Max Phase: Preclinical

Molecular Formula: C25H31N3O4S

Molecular Weight: 469.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1ccc(CCCC)cc1-c1ccc(Cn2ccnc2)cc1

Standard InChI:  InChI=1S/C25H31N3O4S/c1-3-5-7-20-10-13-24(33(30,31)27-25(29)32-16-6-4-2)23(17-20)22-11-8-21(9-12-22)18-28-15-14-26-19-28/h8-15,17,19H,3-7,16,18H2,1-2H3,(H,27,29)

Standard InChI Key:  GBEQXAUICOYZNL-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: 469.61

Molecular Weight (Monoisotopic): 469.2035

AlogP: 5.16

#Rotatable Bonds: 11

Polar Surface Area: 90.29

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.93

CX Basic pKa: 6.47

CX LogP: 4.37

CX LogD: 4.86

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -0.90

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