ID: ALA4763715

Max Phase: Preclinical

Molecular Formula: C42H68O14

Molecular Weight: 796.99

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1O[C@@](O)(O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

Standard InChI:  InChI=1S/C42H68O14/c1-21-29(47)33(54-35-32(50)31(49)30(48)24(18-43)53-35)34(51)42(52,55-21)56-28-11-12-37(4)25(38(28,5)19-44)10-13-39(6)26(37)9-8-22-23-16-36(2,3)14-15-41(23,20-45)27(46)17-40(22,39)7/h8-9,21,24-35,43-52H,10-20H2,1-7H3/t21-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33+,34-,35+,37+,38+,39-,40-,41-,42-/m1/s1

Standard InChI Key:  WWLHILSBXOLEJL-WKQSFOIHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 796.99

Molecular Weight (Monoisotopic): 796.4609

AlogP: 1.00

#Rotatable Bonds: 7

Polar Surface Area: 239.22

Molecular Species: NEUTRAL

HBA: 14

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.28

CX Basic pKa:

CX LogP: 0.33

CX LogD: 0.33

Aromatic Rings: 0

Heavy Atoms: 56

QED Weighted: 0.13

Np Likeness Score: 2.83

References

1. Li H,Sun J,Xiao S,Zhang L,Zhou D.  (2020)  Triterpenoid-Mediated Inhibition of Virus-Host Interaction: Is Now the Time for Discovering Viral Entry/Release Inhibitors from Nature?,  63  (24.0): [PMID:33201699] [10.1021/acs.jmedchem.0c01348]

Source

Source(1):

• Scientific Literature