ID: ALA4209866

Max Phase: Preclinical

Molecular Formula: C27H46O2

Molecular Weight: 402.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](CCCO)[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/C27H46O2/c1-18(8-7-17-28)19-11-15-27(6)21-9-10-22-24(2,3)23(29)13-14-25(22,4)20(21)12-16-26(19,27)5/h18-19,22-23,28-29H,7-17H2,1-6H3/t18-,19-,22+,23+,25-,26-,27+/m1/s1

Standard InChI Key:  SAIMVUYNFPDLKC-JHVDPWIRSA-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: 402.66

Molecular Weight (Monoisotopic): 402.3498

AlogP: 6.51

#Rotatable Bonds: 4

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.50

CX LogD: 5.50

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: 3.30

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