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NA ID: ALA4874332
PubChem CID: 164626118
Max Phase: Preclinical
Molecular Formula: C48H56F3N5O4
Molecular Weight: 824.00
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCCCCCCCNC(=O)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCCCOc2ccc(cc2)CC(=O)N1c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C48H56F3N5O4/c1-2-3-4-5-6-7-8-9-10-11-29-52-47(58)46-39-16-14-15-38(33-39)37-19-27-44(28-20-37)60-35-41-34-55(54-53-41)30-12-13-31-59-43-25-17-36(18-26-43)32-45(57)56(46)42-23-21-40(22-24-42)48(49,50)51/h14-28,33-34,46H,2-13,29-32,35H2,1H3,(H,52,58)
Standard InChI Key: JTGRPBBDIPKVSS-UHFFFAOYSA-N
Molfile:
RDKit 2D
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M END Associated Targets(Human) 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
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 824.00Molecular Weight (Monoisotopic): 823.4284AlogP: 11.07#Rotatable Bonds: 13Polar Surface Area: 98.58Molecular Species: NEUTRALHBA: 7HBD: 1#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 11.09CX LogD: 11.09Aromatic Rings: 5Heavy Atoms: 60QED Weighted: 0.12Np Likeness Score: -0.24
References 1. Hernández-Vázquez E, Amador-Sánchez YA, Cruz-Mendoza MA, Ramírez-Apán MT, Miranda LD.. (2021) Multicomponent synthesis and anti-proliferative screening of biaryl triazole-containing cyclophanes., 40 [PMID:33722739 ] [10.1016/j.bmcl.2021.127899 ]