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CHEBI:166834 - MLN-4760

ChEBI IDCHEBI:166834
ChEBI NameMLN-4760
Stars
DefinitionA L-histidine derivative that is L-histidine in which a hydrogen of the primary amino group is substituted by a (1S)-1-carboxy-3-methylbutyl group and the ring NH group is substituted by a 3,5-dichlorobenzyl group. It is a potent and selective human angiotensin-converting enzyme 2 (ACE2) inhibitor (IC50 = 0.44 nM) which was in clinical development for the treatment of ulcerative colitis.
Secondary ChEBI IDCHEBI:47755
Last Modified13 November 2020
SubmitterMargaret Duesbury
DownloadsMolfile
FormulaC19H23Cl2N3O4
Net Charge0
Average Mass428.316
Monoisotopic Mass427.10656
SMILESCC(C)C[C@H](N[C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O
InChIInChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
InChIKeyNTCCRGGIJNDEAB-IRXDYDNUSA-N
Roles Classification
Biological Role:
EC 3.4.17.23 (angiotensin-converting enzyme 2) inhibitor  Any EC 3.4.17.* (metallocarboxypeptidase) inhibitor that inhibits the action of angiotensin-converting enzyme 2 (EC 3.4.17.23).
Application:
anti-inflammatory agent  Any compound that has anti-inflammatory effects.
ChEBI Ontology
Outgoing Relation(s)
MLN-4760 (CHEBI:166834) has role anti-inflammatory agent (CHEBI:67079)
MLN-4760 (CHEBI:166834) has role EC 3.4.17.23 (angiotensin-converting enzyme 2) inhibitor (CHEBI:147289)
MLN-4760 (CHEBI:166834) is a L-histidine derivative (CHEBI:84076)
MLN-4760 (CHEBI:166834) is a L-leucine derivative (CHEBI:25018)
MLN-4760 (CHEBI:166834) is a dichlorobenzene (CHEBI:23697)
IUPAC Name 
N-[(1S)-1-carboxy-3-methylbutyl]-3-(3,5-dichlorobenzyl)-L-histidine
Synonyms  Source
N-[(1S)-1-carboxy-3-methylbutyl]-3-[(3,5-dichlorophenyl)methyl]-L-histidineIUPAC
(S,S)-2-(1-carboxy-2-(3-(3,5-dichlorobenzyl)-3H-imidazol-4-yl)-ethylamino)-4-methylpentanoic acidPDBeChem
GL-1001ChemIDplus
GL1001DrugBank
MLN4760DrugBank
ORE-1001DrugBank
Manual XrefsDatabases
XX5PDBeChem
DB12271DrugBank
LSM-45511LINCS
395128ChemSpider
Registry NumbersSources
CAS:305335-31-3ChemIDplus
Citations