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NA ID: ALA4758087
Chembl Id: CHEMBL4758087
PubChem CID: 162656132
Max Phase: Preclinical
Molecular Formula: C23H24O6
Molecular Weight: 396.44
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: C=C1C[C@]23C[C@@]1(O)CC[C@H]2c1cc2c(C(=O)OC)coc2c(C)c1[C@@H]3C(=O)OC
Standard InChI: InChI=1S/C23H24O6/c1-11-8-22-10-23(11,26)6-5-16(22)14-7-13-15(20(24)27-3)9-29-19(13)12(2)17(14)18(22)21(25)28-4/h7,9,16,18,26H,1,5-6,8,10H2,2-4H3/t16-,18+,22-,23-/m0/s1
Standard InChI Key: IVJHTQWYRFAICV-GFHCSAFJSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 396.44Molecular Weight (Monoisotopic): 396.1573AlogP: 3.74#Rotatable Bonds: 2Polar Surface Area: 85.97Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 2.93CX LogD: 2.93Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.61Np Likeness Score: 1.89
References 1. Annand JR,Henderson AR,Cole KS,Maurais AJ,Becerra J,Liu Y,Weerapana E,Koehler AN,Mapp AK,Schindler CS. (2020) Gibberellin JRA-003: A Selective Inhibitor of Nuclear Translocation of IKKα., 11 (10): [PMID:33062173 ] [10.1021/acsmedchemlett.9b00613 ]
