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CHEBI:234558 - ML-792

Default Structure
ChEBI IDCHEBI:234558
ChEBI NameML-792
Stars
SubmitterFlyBase
DownloadsMolfile
FormulaC21H23BrN6O5S
Net Charge0
Average Mass551.423
Monoisotopic Mass550.06340
SMILES[H][C@@]1(Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@]([H])(COS(N)(=O)=O)[C@@]([H])(O)C1
InChIInChI=1S/C21H23BrN6O5S/c22-15-3-1-2-13(6-15)10-28-5-4-18(27-28)20(30)17-9-24-12-25-21(17)26-16-7-14(19(29)8-16)11-33-34(23,31)32/h1-6,9,12,14,16,19,29H,7-8,10-11H2,(H2,23,31,32)(H,24,25,26)/t14-,16-,19+/m1/s1
InChIKeyPZCKLTWSXFDLLP-OGWOLHLISA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 2.3.2.* (aminoacyltransferase) inhibitor  An EC 2.3.* (acyltransferase) inhibitor that interferes with the action of any aminoacyltransferase (EC 2.3.2.*).
ChEBI Ontology
Outgoing Relation(s)
ML-792 (CHEBI:234558) has role EC 2.3.2.* (aminoacyltransferase) inhibitor (CHEBI:76877)
ML-792 (CHEBI:234558) is a aminopyrimidine (CHEBI:38338)
ML-792 (CHEBI:234558) is a bromobenzenes (CHEBI:37149)
ML-792 (CHEBI:234558) is a pyrazoles (CHEBI:26410)
IUPAC Name 
[(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
Citations