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NA ID: ALA4754543
Chembl Id: CHEMBL4754543
PubChem CID: 162654358
Max Phase: Preclinical
Molecular Formula: C19H22O3
Molecular Weight: 298.38
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COC(=O)[C@H]1c2c(C)cccc2[C@@H]2CC[C@@]3(C)C[C@]21CC3=O
Standard InChI: InChI=1S/C19H22O3/c1-11-5-4-6-12-13-7-8-18(2)10-19(13,9-14(18)20)16(15(11)12)17(21)22-3/h4-6,13,16H,7-10H2,1-3H3/t13-,16+,18-,19+/m0/s1
Standard InChI Key: FLSRJZAYOQCQCI-KRDRHDLTSA-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: 298.38Molecular Weight (Monoisotopic): 298.1569AlogP: 3.50#Rotatable Bonds: 1Polar Surface Area: 43.37Molecular Species: NEUTRALHBA: 3HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 3.62CX LogD: 3.62Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.75Np Likeness Score: 1.87
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 ]