(5R,10S,13R,14R,17R)-17-((R)-6-hydroxy-6-methylheptan-2-yl)-4,4,10,13,14-pentamethyl-4,5,6,7,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one

ID: ALA4205794

Chembl Id: CHEMBL4205794

PubChem CID: 145976129

Max Phase: Preclinical

Molecular Formula: C30H50O2

Molecular Weight: 442.73

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H50O2/c1-20(10-9-16-26(2,3)32)21-13-18-30(8)23-11-12-24-27(4,5)25(31)15-17-28(24,6)22(23)14-19-29(21,30)7/h20-21,24,32H,9-19H2,1-8H3/t20-,21-,24+,28-,29-,30+/m1/s1

Standard InChI Key:  ZWDZSNJVFAYAOQ-VOMXGJAFSA-N

Alternative Forms

1. Parent:

   

   ALA4205794

   ---

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

Calculated Properties

Molecular Weight: 442.73

Molecular Weight (Monoisotopic): 442.3811

AlogP: 7.88

#Rotatable Bonds: 5

Polar Surface Area: 37.30

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: 7.20

CX LogD: 7.20

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: 3.08

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]

Source

Source(1):

• Scientific Literature