ID: ALA480340

Max Phase: Preclinical

Molecular Formula: C28H34N2O5S2

Molecular Weight: 542.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N(C)Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C28H34N2O5S2/c1-5-6-16-35-28(32)29-37(33,34)27-25(18-24(36-27)17-20(2)3)22-12-14-23(15-13-22)26(31)30(4)19-21-10-8-7-9-11-21/h7-15,18,20H,5-6,16-17,19H2,1-4H3,(H,29,32)

Standard InChI Key:  JDGFJUYAUVWFQX-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: 542.72

Molecular Weight (Monoisotopic): 542.1909

AlogP: 6.10

#Rotatable Bonds: 11

Polar Surface Area: 92.78

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.61

CX Basic pKa:

CX LogP: 6.95

CX LogD: 6.01

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -0.91

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