ID: ALA217249

Max Phase: Preclinical

Molecular Formula: C23H29N3O4S2

Molecular Weight: 475.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1sc(CCCC)cc1-c1ccc(Cn2ccnc2)cc1

Standard InChI:  InChI=1S/C23H29N3O4S2/c1-3-5-7-20-15-21(19-10-8-18(9-11-19)16-26-13-12-24-17-26)22(31-20)32(28,29)25-23(27)30-14-6-4-2/h8-13,15,17H,3-7,14,16H2,1-2H3,(H,25,27)

Standard InChI Key:  LTJMWCDMMKPNCW-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: 475.64

Molecular Weight (Monoisotopic): 475.1599

AlogP: 5.22

#Rotatable Bonds: 11

Polar Surface Area: 90.29

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.61

CX Basic pKa: 6.47

CX LogP: 4.74

CX LogD: 4.94

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -1.06

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