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23-azido-2,3-dehydrosilybin ID: ALA1808147
Chembl Id: CHEMBL1808147
PubChem CID: 53364011
Max Phase: Preclinical
Molecular Formula: C25H19N3O9
Molecular Weight: 505.44
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(C2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3OC2CN=[N+]=[N-])ccc1O
Standard InChI: InChI=1S/C25H19N3O9/c1-34-17-6-11(2-4-14(17)30)24-20(10-27-28-26)35-16-5-3-12(7-18(16)36-24)25-23(33)22(32)21-15(31)8-13(29)9-19(21)37-25/h2-9,20,24,29-31,33H,10H2,1H3
Standard InChI Key: YKCSPOICJRLSKX-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 505.44Molecular Weight (Monoisotopic): 505.1121AlogP: 4.48#Rotatable Bonds: 5Polar Surface Area: 187.58Molecular Species: ACIDHBA: 10HBD: 4#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 4#RO5 Violations (Lipinski): 2CX Acidic pKa: -10.22CX Basic pKa: ┄CX LogP: 3.79CX LogD: 2.55Aromatic Rings: 4Heavy Atoms: 37QED Weighted: 0.17Np Likeness Score: 1.62
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 ]