ID: ALA480122

Max Phase: Preclinical

Molecular Formula: C28H32N2O5S

Molecular Weight: 508.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1ccc(-c2ccccc2)cc1-c1ccc(C(=O)N(CC)CC)cc1

Standard InChI:  InChI=1S/C28H32N2O5S/c1-4-7-19-35-28(32)29-36(33,34)26-18-17-24(21-11-9-8-10-12-21)20-25(26)22-13-15-23(16-14-22)27(31)30(5-2)6-3/h8-18,20H,4-7,19H2,1-3H3,(H,29,32)

Standard InChI Key:  OHQUEUHAIWTTOF-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: 508.64

Molecular Weight (Monoisotopic): 508.2032

AlogP: 5.72

#Rotatable Bonds: 10

Polar Surface Area: 92.78

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.92

CX Basic pKa:

CX LogP: 5.82

CX LogD: 4.87

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -0.90

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