ID: ALA3527165

Max Phase: Preclinical

Molecular Formula: C19H25N3O

Molecular Weight: 311.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC(CN1CCN(CCc2ccccc2)CC1)c1cccnc1

Standard InChI:  InChI=1S/C19H25N3O/c23-19(18-7-4-9-20-15-18)16-22-13-11-21(12-14-22)10-8-17-5-2-1-3-6-17/h1-7,9,15,19,23H,8,10-14,16H2

Standard InChI Key:  CTBNLHFXMNLQNE-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: 311.43

Molecular Weight (Monoisotopic): 311.1998

AlogP: 1.98

#Rotatable Bonds: 6

Polar Surface Area: 39.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.86

CX Basic pKa: 7.88

CX LogP: 1.93

CX LogD: 1.33

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.89

Np Likeness Score: -1.12

References

1. Acimovic J, Korosec T, Seliskar M, Bjorkhem I, Monostory K, Szabo P, Pascussi JM, Belic A, Urleb U, Kocjan D, Rozman D..  (2011)  Inhibition of human sterol Δ7-reductase and other postlanosterol enzymes by LK-980, a novel inhibitor of cholesterol synthesis.,  39  (1): [PMID:20952551] [10.1124/dmd.110.035840]

Source

Source(1):

• Scientific Literature