CHEBI:183656 - DM-4107

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name DM-4107 ChEBI ID CHEBI:183656 Definition A 4-hydroxy monocarboxylic acid that is 4-hydroxybutanoic acid substituted at position 4 with a 5-chloro-2-[2-methyl-4-(2-methylbenzamido)benzamido]phenyl group. An hydroxybutyric acid metabolite of the vasopressin V2-receptor antagonist tolvaptan. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C26H25ClN2O5 Net Charge 0 Average Mass 480.950 Monoisotopic Mass 480.14520 InChI InChI=1S/C26H25ClN2O5/c1-15-5-3-4-6-19(15)25(33)28-18-8-9-20(16(2)13-18)26(34)29-22-10-7-17(27)14-21(22)23(30)11-12-24(31)32/h3-10,13-14,23,30H,11-12H2,1-2H3,(H,28,33)(H,29,34)(H,31,32) InChIKey AJMZAIPORREFDJ-UHFFFAOYSA-N SMILES CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)NC1=CC=C(Cl)C=C1C(O)CCC(O)=O Roles Classification Chemical Role(s): Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid ) Biological Role(s): drug metabolite View more via ChEBI Ontology ChEBI Ontology Outgoing DM-4107 (CHEBI:183656) has functional parent tolvaptan (CHEBI:32246) DM-4107 (CHEBI:183656) has role drug metabolite (CHEBI:49103) DM-4107 (CHEBI:183656) is a 4-hydroxy monocarboxylic acid (CHEBI:35970) DM-4107 (CHEBI:183656) is a benzenedicarboxamide (CHEBI:38800) IUPAC Name 4-{5-chloro-2-[2-methyl-4-(2-methylbenzamido)benzamido]phenyl}-4-hydroxybutanoic acid Citation Type Source 33078835 PubMed citation Europe PMC Last Modified 15 November 2021