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(1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-2-butyl-4-chloro-1H-imidazol-5-yl)methyl 2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl succinate ID: ALA5192190
PubChem CID: 168288304
Max Phase: Preclinical
Molecular Formula: C41H35ClN6O10
Molecular Weight: 807.22
Associated Items:
Names and Identifiers Canonical SMILES: CCCCc1nc(Cl)c(COC(=O)CCC(=O)Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
Standard InChI: InChI=1S/C41H35ClN6O10/c1-2-3-8-33-43-40(42)28(48(33)20-22-9-11-23(12-10-22)26-6-4-5-7-27(26)41-44-46-47-45-41)21-56-34(52)15-16-35(53)57-31-17-24(13-14-29(31)50)39-38(55)37(54)36-30(51)18-25(49)19-32(36)58-39/h4-7,9-14,17-19,49-51,55H,2-3,8,15-16,20-21H2,1H3,(H,44,45,46,47)
Standard InChI Key: YZKACDRKIHSSEU-UHFFFAOYSA-N
Molfile:
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M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 807.22Molecular Weight (Monoisotopic): 806.2103AlogP: 6.80#Rotatable Bonds: 14Polar Surface Area: 236.01Molecular Species: ACIDHBA: 15HBD: 5#RO5 Violations: 3HBA (Lipinski): 16HBD (Lipinski): 5#RO5 Violations (Lipinski): 3CX Acidic pKa: 4.23CX Basic pKa: 3.81CX LogP: 7.27CX LogD: 4.90Aromatic Rings: 7Heavy Atoms: 58QED Weighted: 0.06Np Likeness Score: -0.08