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4-(4,7-Dimethoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-1,3-butanediol ID: ALA4522612
Chembl Id: CHEMBL4522612
PubChem CID: 51138385
Max Phase: Preclinical
Molecular Formula: C20H24O7
Molecular Weight: 376.41
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(C(O)CC(O)Cc2cc(OC)c3c(c2OC)OCO3)cc1
Standard InChI: InChI=1S/C20H24O7/c1-23-15-6-4-12(5-7-15)16(22)10-14(21)8-13-9-17(24-2)19-20(18(13)25-3)27-11-26-19/h4-7,9,14,16,21-22H,8,10-11H2,1-3H3
Standard InChI Key: GOTFIRGWZMBRTP-UHFFFAOYSA-N
Associated Targets(non-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
Calculated Properties Molecular Weight: 376.41Molecular Weight (Monoisotopic): 376.1522AlogP: 2.47#Rotatable Bonds: 8Polar Surface Area: 86.61Molecular Species: NEUTRALHBA: 7HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 1.86CX LogD: 1.86Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.73Np Likeness Score: 0.64
References 1. Tsyganov DV, Krayushkin MM, Konyushkin LD, Strelenko YA, Semenova MN, Semenov VV.. (2016) Facile Synthesis of Natural Alkoxynaphthalene Analogues from Plant Alkoxybenzenes., 79 (4): [PMID:26910798 ] [10.1021/acs.jnatprod.5b01007 ]