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ID: ALA2359602
Max Phase: Preclinical
Molecular Formula: C18H20O3
Molecular Weight: 284.36
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: C=C1C[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)c1[C@@H]3C(=O)O
Standard InChI: InChI=1S/C18H20O3/c1-10-4-3-5-12-13-6-7-18(21)9-17(13,8-11(18)2)15(14(10)12)16(19)20/h3-5,13,15,21H,2,6-9H2,1H3,(H,19,20)/t13-,15-,17+,18+/m1/s1
Standard InChI Key: IFYWTLQMNWNCFH-WCZJQEMASA-N
Associated Targets(Human) Molecule Features Natural Product: YesOral: 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
Properties Molecular Weight: 284.36Molecular Weight (Monoisotopic): 284.1412AlogP: 3.12#Rotatable Bonds: 1Polar Surface Area: 57.53Molecular Species: ACIDHBA: 2HBD: 2#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 4.44CX Basic pKa: CX LogP: 2.62CX LogD: -0.23Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.78Np Likeness Score: 2.34
References 1. PubChem BioAssay data set, 2. 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 ]
