ID: ALA5279991

Max Phase: Preclinical

Molecular Formula: C20H21NaO11S

Molecular Weight: 470.45

Representations

Canonical SMILES:  O=S(=O)([O-])OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.[Na+]

Standard InChI:  InChI=1S/C20H22O11S.Na/c21-13-5-3-11(4-6-13)1-2-12-7-14(22)9-15(8-12)30-20-19(25)18(24)17(23)16(31-20)10-29-32(26,27)28;/h1-9,16-25H,10H2,(H,26,27,28);/q;+1/p-1/b2-1+;/t16-,17-,18+,19-,20-;/m1./s1

Standard InChI Key:  FHFHSKMONLQSAY-QJCKGOHYSA-M

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: 470.45

Molecular Weight (Monoisotopic): 470.0883

AlogP: 0.27

#Rotatable Bonds: 7

Polar Surface Area: 183.21

Molecular Species: ACID

HBA: 10

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -2.07

CX Basic pKa:

CX LogP: -0.71

CX LogD: -1.21

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.24

Np Likeness Score: 1.66

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