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2-((E)-4-(3-Bromophenyl)-1-hydroxybut-3-enyl)-1,4-dihydroxyanthracene-9,10-dione ID: ALA3798551
Chembl Id: CHEMBL3798551
PubChem CID: 127046896
Max Phase: Preclinical
Molecular Formula: C24H17BrO5
Molecular Weight: 465.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C1c2ccccc2C(=O)c2c(O)c(C(O)C/C=C/c3cccc(Br)c3)cc(O)c21
Standard InChI: InChI=1S/C24H17BrO5/c25-14-7-3-5-13(11-14)6-4-10-18(26)17-12-19(27)20-21(24(17)30)23(29)16-9-2-1-8-15(16)22(20)28/h1-9,11-12,18,26-27,30H,10H2/b6-4+
Standard InChI Key: KHGDSKPRATZDGZ-GQCTYLIASA-N
Associated Targets(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: 465.30Molecular Weight (Monoisotopic): 464.0259AlogP: 4.77#Rotatable Bonds: 4Polar Surface Area: 94.83Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.51CX Basic pKa: ┄CX LogP: 6.30CX LogD: 6.26Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.38Np Likeness Score: 0.77
References 1. Zhao LM, Cao FX, Jin HS, Zhang JH, Szwaya J, Wang G.. (2016) One-pot synthesis of 1,4-dihydroxy-2-((E)-1-hydroxy-4-phenylbut-3-enyl)anthracene-9,10-diones as novel shikonin analogs and evaluation of their antiproliferative activities., 26 (11): [PMID:27080175 ] [10.1016/j.bmcl.2016.04.006 ]