ID: ALA5275726

Max Phase: Preclinical

Molecular Formula: C27H32O6

Molecular Weight: 452.55

Representations

Canonical SMILES:  CC(C)=CCc1c(O)cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C[C@H](O)[C@H](O)C[C@@]2(C)O3)cc1O

Standard InChI:  InChI=1S/C27H32O6/c1-15(2)4-7-20-21(28)9-17(10-22(20)29)6-5-16-8-18-12-19-13-23(30)25(32)14-27(19,3)33-26(18)24(31)11-16/h4-6,8-11,19,23,25,28-32H,7,12-14H2,1-3H3/b6-5+/t19-,23+,25-,27-/m1/s1

Standard InChI Key:  HSGQZQZAUQGJMF-VAAHAQNGSA-N

Molecule Features

Natural Product: No

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: 452.55

Molecular Weight (Monoisotopic): 452.2199

AlogP: 4.31

#Rotatable Bonds: 4

Polar Surface Area: 110.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.42

CX Basic pKa:

CX LogP: 4.49

CX LogD: 4.45

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.35

Np Likeness Score: 2.14

References

1. Mattio LM, Catinella G, Pinto A, Dallavalle S..  (2020)  Natural and nature-inspired stilbenoids as antiviral agents.,  202  [PMID:32652408] [10.1016/j.ejmech.2020.112541]

Source

Source(1):

• Scientific Literature