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Ammonium 5-{5-{N-benzyl-N-[5-(3-carboxy-4-hydroxyphenyl)-2-furanylmethyl]aminomethyl}-2-furanyl}-2-hydroxybenzoate ID: ALA5180187
Chembl Id: CHEMBL5180187
PubChem CID: 168274712
Max Phase: Preclinical
Molecular Formula: C31H31N3O8
Molecular Weight: 539.54
Associated Items:
Names and Identifiers Canonical SMILES: N.N.O=C(O)c1cc(-c2ccc(CN(Cc3ccccc3)Cc3ccc(-c4ccc(O)c(C(=O)O)c4)o3)o2)ccc1O
Standard InChI: InChI=1S/C31H25NO8.2H3N/c33-26-10-6-20(14-24(26)30(35)36)28-12-8-22(39-28)17-32(16-19-4-2-1-3-5-19)18-23-9-13-29(40-23)21-7-11-27(34)25(15-21)31(37)38;;/h1-15,33-34H,16-18H2,(H,35,36)(H,37,38);2*1H3
Standard InChI Key: JLHIULJMKCWQDF-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-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: 539.54Molecular Weight (Monoisotopic): 539.1580AlogP: 6.22#Rotatable Bonds: 10Polar Surface Area: 144.58Molecular Species: ACIDHBA: 7HBD: 4#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): 2CX Acidic pKa: 2.34CX Basic pKa: 7.44CX LogP: 3.54CX LogD: 0.19Aromatic Rings: 5Heavy Atoms: 40QED Weighted: 0.16Np Likeness Score: -0.47
References 1. Moya-Garzon MD, Rodriguez-Rodriguez B, Martin-Higueras C, Franco-Montalban F, Fernandes MX, Gomez-Vidal JA, Pey AL, Salido E, Diaz-Gavilan M.. (2022) New salicylic acid derivatives, double inhibitors of glycolate oxidase and lactate dehydrogenase, as effective agents decreasing oxalate production., 237 [PMID:35500475 ] [10.1016/j.ejmech.2022.114396 ]