ID: ALA216515

Max Phase: Preclinical

Molecular Formula: C24H29N3O5S

Molecular Weight: 471.58

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H29N3O5S/c1-4-5-14-31-24(28)26-33(29,30)23-11-10-21(32-18(2)3)15-22(23)20-8-6-19(7-9-20)16-27-13-12-25-17-27/h6-13,15,17-18H,4-5,14,16H2,1-3H3,(H,26,28)

Standard InChI Key:  RDLIGIFXVBIQGT-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: 471.58

Molecular Weight (Monoisotopic): 471.1828

AlogP: 4.60

#Rotatable Bonds: 10

Polar Surface Area: 99.52

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.93

CX Basic pKa: 6.47

CX LogP: 3.14

CX LogD: 3.63

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.19

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