ID: ALA1808149

Max Phase: Preclinical

Molecular Formula: C25H19NaO13S

Molecular Weight: 560.49

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1cc(C2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3OC2COS(=O)(=O)[O-])ccc1O.[Na+]

Standard InChI:  InChI=1S/C25H20O13S.Na/c1-34-17-6-11(2-4-14(17)27)24-20(10-35-39(31,32)33)36-16-5-3-12(7-18(16)37-24)25-23(30)22(29)21-15(28)8-13(26)9-19(21)38-25;/h2-9,20,24,26-28,30H,10H2,1H3,(H,31,32,33);/q;+1/p-1

Standard InChI Key:  ODJDPRAGZSDPFA-UHFFFAOYSA-M

Associated Targets(non-human)

Rat1 211 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 560.49Molecular Weight (Monoisotopic): 560.0625AlogP: 2.99#Rotatable Bonds: 6
Polar Surface Area: 202.42Molecular Species: ACIDHBA: 12HBD: 5
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 5#RO5 Violations (Lipinski): 2
CX Acidic pKa: -2.22CX Basic pKa: CX LogP: 3.02CX LogD: -0.48
Aromatic Rings: 4Heavy Atoms: 39QED Weighted: 0.22Np Likeness Score: 1.73

References

1. Zarrelli A, Sgambato A, Petito V, De Napoli L, Previtera L, Di Fabio G..  (2011)  New C-23 modified of silybin and 2,3-dehydrosilybin: synthesis and preliminary evaluation of antioxidant properties.,  21  (15): [PMID:21737270] [10.1016/j.bmcl.2011.06.049]

Source