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[(1R)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate ID: ALA497086
Max Phase: Preclinical
Molecular Formula: C12H15Br3O5
Molecular Weight: 478.96
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCC[C@@H](OC(C)=O)C1=C(Br)[C@](OC)(C(Br)Br)OC1=O
Standard InChI: InChI=1S/C12H15Br3O5/c1-4-5-7(19-6(2)16)8-9(13)12(18-3,11(14)15)20-10(8)17/h7,11H,4-5H2,1-3H3/t7-,12-/m1/s1
Standard InChI Key: MSGJXJIOEUCWTA-JMCQJSRRSA-N
Associated Targets(Human) Associated Targets(non-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: 478.96Molecular Weight (Monoisotopic): 475.8470AlogP: 3.38#Rotatable Bonds: 6Polar Surface Area: 61.83Molecular Species: NEUTRALHBA: 5HBD: 0#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 3.32CX LogD: 3.32Aromatic Rings: 0Heavy Atoms: 20QED Weighted: 0.43Np Likeness Score: 2.09
References 1. Wright AD, de Nys R, Angerhofer CK, Pezzuto JM, Gurrath M.. (2006) Biological activities and 3D QSAR studies of a series of Delisea pulchra (cf. fimbriata) derived natural products., 69 (8): [PMID:16933872 ] [10.1021/np050510c ]
