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ID: ALA4281949
Max Phase: Preclinical
Molecular Formula: C25H28O6
Molecular Weight: 424.49
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc(/C=C2\CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc1OC
Standard InChI: InChI=1S/C25H28O6/c1-27-20-10-9-16(13-21(20)28-2)11-18-7-6-8-19(24(18)26)12-17-14-22(29-3)25(31-5)23(15-17)30-4/h9-15H,6-8H2,1-5H3/b18-11+,19-12+
Standard InChI Key: PBLBDHMOTVYVRV-GDAWTGGTSA-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
Properties Molecular Weight: 424.49Molecular Weight (Monoisotopic): 424.1886AlogP: 4.95#Rotatable Bonds: 7Polar Surface Area: 63.22Molecular Species: NEUTRALHBA: 6HBD: 0#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 4.81CX LogD: 4.81Aromatic Rings: 2Heavy Atoms: 31QED Weighted: 0.59Np Likeness Score: -0.06
References 1. Leong SW, Chia SL, Abas F, Yusoff K.. (2018) Asymmetrical meta-methoxylated diarylpentanoids: Rational design, synthesis and anti-cancer evaluation in-vitro., 157 [PMID:30138803 ] [10.1016/j.ejmech.2018.08.039 ] 2. Leong SW, Chia SL, Abas F, Yusoff K.. (2020) Synthesis and in-vitro anti-cancer evaluations of multi-methoxylated asymmetrical diarylpentanoids as intrinsic apoptosis inducer against colorectal cancer., 30 (8): [PMID:32127259 ] [10.1016/j.bmcl.2020.127065 ]
