ID: ALA1090605

Max Phase: Preclinical

Molecular Formula: C32H41N3O5S

Molecular Weight: 579.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(C2(C(=O)NS(=O)(=O)Nc3c(C(C)C)cccc3C(C)C)CCN(c3ccccc3OC)CC2)c1

Standard InChI:  InChI=1S/C32H41N3O5S/c1-22(2)26-13-10-14-27(23(3)4)30(26)33-41(37,38)34-31(36)32(24-11-9-12-25(21-24)39-5)17-19-35(20-18-32)28-15-7-8-16-29(28)40-6/h7-16,21-23,33H,17-20H2,1-6H3,(H,34,36)

Standard InChI Key:  JUBOYJLEVZAIOK-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: 579.76

Molecular Weight (Monoisotopic): 579.2767

AlogP: 5.96

#Rotatable Bonds: 10

Polar Surface Area: 96.97

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.75

CX Basic pKa: 4.43

CX LogP: 5.46

CX LogD: 5.18

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.31

Np Likeness Score: -0.78

References

1. Asano S, Ban H, Tsuboya N, Uno S, Kino K, Ioriya K, Kitano M, Ueno Y..  (2010)  A novel class of antihyperlipidemic agents with low density lipoprotein receptor up-regulation via the adaptor protein autosomal recessive hypercholesterolemia.,  53  (8): [PMID:20356098] [10.1021/jm901909p]

Source

Source(1):

• Scientific Literature