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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)

Paracentrotus lividus (1138 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 376.41Molecular Weight (Monoisotopic): 376.1522AlogP: 2.47#Rotatable Bonds: 8
Polar 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: 1.86
Aromatic 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]

Source