ID: ALA481089

Max Phase: Preclinical

Molecular Formula: C23H32N2O5S2

Molecular Weight: 480.65

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H32N2O5S2/c1-6-7-12-30-23(27)25-32(28,29)22-20(14-19(31-22)13-15(2)3)17-8-10-18(11-9-17)21(26)24-16(4)5/h8-11,14-16H,6-7,12-13H2,1-5H3,(H,24,26)(H,25,27)

Standard InChI Key:  BBBLYZCYWLNHFC-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: 480.65

Molecular Weight (Monoisotopic): 480.1753

AlogP: 4.97

#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: 5.77

CX LogD: 4.84

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.47

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