ID: ALA1095560

Max Phase: Preclinical

Molecular Formula: C32H40N2O3

Molecular Weight: 500.68

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C32H40N2O3/c1-22(2)26-13-10-14-27(23(3)4)30(26)33-31(35)32(24-11-9-12-25(21-24)36-5)17-19-34(20-18-32)28-15-7-8-16-29(28)37-6/h7-16,21-23H,17-20H2,1-6H3,(H,33,35)

Standard InChI Key:  BFQKSVBUJQOODL-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: 500.68

Molecular Weight (Monoisotopic): 500.3039

AlogP: 7.13

#Rotatable Bonds: 8

Polar Surface Area: 50.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.70

CX Basic pKa: 4.28

CX LogP: 7.45

CX LogD: 7.45

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: -0.88

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