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2-Methoxy-5-((5',6',7'-trimethoxy-4'-oxochroman-3'-yl)-methyl)phenyl (2S)-3-(4-(allyloxy)phenyl)-2-((tertbutoxycarbonyl)amino)propanoate ID: ALA3581104
PubChem CID: 122178629
Max Phase: Preclinical
Molecular Formula: C37H43NO11
Molecular Weight: 677.75
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C=CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc2cc(CC3COc4cc(OC)c(OC)c(OC)c4C3=O)ccc2OC)cc1
Standard InChI: InChI=1S/C37H43NO11/c1-9-16-46-25-13-10-22(11-14-25)18-26(38-36(41)49-37(2,3)4)35(40)48-28-19-23(12-15-27(28)42-5)17-24-21-47-29-20-30(43-6)33(44-7)34(45-8)31(29)32(24)39/h9-15,19-20,24,26H,1,16-18,21H2,2-8H3,(H,38,41)/t24?,26-/m0/s1
Standard InChI Key: MUTKWIOZMXCBNW-JKGBFCRXSA-N
Molfile:
RDKit 2D
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M END 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: 677.75Molecular Weight (Monoisotopic): 677.2836AlogP: 5.76#Rotatable Bonds: 14Polar Surface Area: 137.08Molecular Species: NEUTRALHBA: 11HBD: 1#RO5 Violations: 3HBA (Lipinski): 12HBD (Lipinski): 1#RO5 Violations (Lipinski): 3CX Acidic pKa: 12.93CX Basic pKa: ┄CX LogP: 5.78CX LogD: 5.78Aromatic Rings: 3Heavy Atoms: 49QED Weighted: 0.13Np Likeness Score: 0.39
References 1. Basavarajappa HD, Lee B, Lee H, Sulaiman RS, An H, Magaña C, Shadmand M, Vayl A, Rajashekhar G, Kim EY, Suh YG, Lee K, Seo SY, Corson TW.. (2015) Synthesis and Biological Evaluation of Novel Homoisoflavonoids for Retinal Neovascularization., 58 (12): [PMID:26035340 ] [10.1021/acs.jmedchem.5b00449 ]