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)

HAO1 Tclin Hydroxyacid oxidase 1 (99 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LDHA Tchem L-lactate dehydrogenase A chain (1573 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LDHB Tchem L-lactate dehydrogenase B chain (463 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
THP-1 (11052 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
786-0 (47912 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Hao1 Hydroxyacid oxidase 1 (172 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Hepatocyte (1455 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTGS1 Cyclooxygenase-1 (5266 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 539.54Molecular Weight (Monoisotopic): 539.1580AlogP: 6.22#Rotatable Bonds: 10
Polar Surface Area: 144.58Molecular Species: ACIDHBA: 7HBD: 4
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: 2.34CX Basic pKa: 7.44CX LogP: 3.54CX LogD: 0.19
Aromatic 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]

Source