ID: ALA5277868

Max Phase: Preclinical

Molecular Formula: C34H28O22

Molecular Weight: 788.58

Representations

Canonical SMILES:  O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28-,29-,34+/m1/s1

Standard InChI Key:  RATQVALKDAUZBW-UGUGPVJNSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 788.58

Molecular Weight (Monoisotopic): 788.1072

AlogP: 0.70

#Rotatable Bonds: 9

Polar Surface Area: 377.42

Molecular Species: NEUTRAL

HBA: 22

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.55

CX Basic pKa:

CX LogP: 3.41

CX LogD: 3.11

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.06

Np Likeness Score: 0.85

References

1. Shagufta, Ahmad I..  (2021)  The race to treat COVID-19: Potential therapeutic agents for the prevention and treatment of SARS-CoV-2.,  213  [PMID:33486200] [10.1016/j.ejmech.2021.113157]

2. Xiu S, Dick A, Ju H, Mirzaie S, Abdi F, Cocklin S, Zhan P, Liu X..  (2020)  Inhibitors of SARS-CoV-2 Entry: Current and Future Opportunities.,  63  (21.0): [PMID:32539378] [10.1021/acs.jmedchem.0c00502]

Source

Source(1):

• Scientific Literature