ID: ALA19724

Max Phase: Preclinical

Molecular Formula: C39H66O6

Molecular Weight: 630.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCOCOC(=O)[C@]12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)CC(O)[C@H](O)[C@@](C)(CO)C4CC[C@@]3(C)[C@]1(C)CC2

Standard InChI:  InChI=1S/C39H66O6/c1-8-9-10-11-12-13-22-44-25-45-34(43)39-19-16-26(2)27(3)32(39)28-14-15-31-35(4)23-29(41)33(42)36(5,24-40)30(35)17-18-38(31,7)37(28,6)20-21-39/h14,26-27,29-33,40-42H,8-13,15-25H2,1-7H3/t26-,27+,29?,30?,31?,32?,33+,35+,36+,37-,38-,39+/m1/s1

Standard InChI Key:  CXJAMENOUMEFKH-QARRDAPSSA-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: 630.95

Molecular Weight (Monoisotopic): 630.4859

AlogP: 7.83

#Rotatable Bonds: 11

Polar Surface Area: 96.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.55

CX Basic pKa:

CX LogP: 7.54

CX LogD: 7.54

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.09

Np Likeness Score: 2.61

References

1. Jew SS, Yoo CH, Lim DY, Kim H, Mook-Jung I, Jung MW, Choi H, Jung YH, Kim H, Park HG..  (2000)  Structure-activity relationship study of asiatic acid derivatives against beta amyloid (A beta)-induced neurotoxicity.,  10  (2): [PMID:10673093] [10.1016/s0960-894x(99)00658-7]

Source

Source(1):

• Scientific Literature