ID: ALA519274

Max Phase: Preclinical

Molecular Formula: C23H30N2O5S2

Molecular Weight: 478.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)NC2CC2)cc1

Standard InChI:  InChI=1S/C23H30N2O5S2/c1-4-5-12-30-23(27)25-32(28,29)22-20(14-19(31-22)13-15(2)3)16-6-8-17(9-7-16)21(26)24-18-10-11-18/h6-9,14-15,18H,4-5,10-13H2,1-3H3,(H,24,26)(H,25,27)

Standard InChI Key:  JIXDDBXAUJUWQY-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: 478.64

Molecular Weight (Monoisotopic): 478.1596

AlogP: 4.72

#Rotatable Bonds: 10

Polar Surface Area: 101.57

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.61

CX Basic pKa:

CX LogP: 5.47

CX LogD: 4.53

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -0.69

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