ID: ALA4216780

Max Phase: Preclinical

Molecular Formula: C30H50O2

Molecular Weight: 442.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](CCC1OC1(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3

Standard InChI:  InChI=1S/C30H50O2/c1-19(9-12-25-27(4,5)32-25)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h19-20,23-25,31H,9-18H2,1-8H3/t19-,20-,23+,24+,25?,28-,29-,30+/m1/s1

Standard InChI Key:  KRTLKZNAWAMORA-HICKBLNCSA-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: 442.73

Molecular Weight (Monoisotopic): 442.3811

AlogP: 7.69

#Rotatable Bonds: 4

Polar Surface Area: 32.76

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.73

CX LogD: 6.73

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: 3.38

References

1. Yang X, Chen XJ, Yang Z, Xi YB, Wang L, Wu Y, Yan YB, Rao Y..  (2018)  Synthesis, Evaluation, and Structure-Activity Relationship Study of Lanosterol Derivatives To Reverse Mutant-Crystallin-Induced Protein Aggregation.,  61  (19): [PMID:30153006] [10.1021/acs.jmedchem.8b00705]

2. Sagimori I, Yoshioka H, Hashimoto Y, Ohgane K..  (2020)  Luciferase-based HMG-CoA reductase degradation assay for activity and selectivity profiling of oxy(lano)sterols.,  28  (3): [PMID:31902650] [10.1016/j.bmc.2019.115298]

Source

Source(1):

• Scientific Literature