ID: ALA4215522

Max Phase: Preclinical

Molecular Formula: C36H62O7

Molecular Weight: 606.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](CCCC(C)(C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[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/C36H62O7/c1-21(10-9-16-32(2,3)43-31-30(41)29(40)28(39)25(20-37)42-31)22-13-18-36(8)24-11-12-26-33(4,5)27(38)15-17-34(26,6)23(24)14-19-35(22,36)7/h21-22,25-31,37-41H,9-20H2,1-8H3/t21-,22-,25+,26+,27+,28+,29-,30+,31-,34-,35-,36+/m1/s1

Standard InChI Key:  OWCNLTYIGPCQRC-CCWQIZJVSA-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: 606.89

Molecular Weight (Monoisotopic): 606.4496

AlogP: 5.50

#Rotatable Bonds: 8

Polar Surface Area: 119.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.21

CX Basic pKa:

CX LogP: 4.87

CX LogD: 4.87

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.23

Np Likeness Score: 2.87

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