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2-Amino-4-[(S)-3-[(4-bromo-benzoyl)-hydroxy-amino]-1-(carboxymethyl-carbamoyl)-propylcarbamoyl]-butyric acid TFA ID: ALA560959
Chembl Id: CHEMBL560959
PubChem CID: 44220081
Max Phase: Preclinical
Molecular Formula: C20H24BrF3N4O10
Molecular Weight: 503.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N[C@@H](CCC(=O)N[C@@H](CCN(O)C(=O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C18H23BrN4O8.C2HF3O2/c19-11-3-1-10(2-4-11)17(28)23(31)8-7-13(16(27)21-9-15(25)26)22-14(24)6-5-12(20)18(29)30;3-2(4,5)1(6)7/h1-4,12-13,31H,5-9,20H2,(H,21,27)(H,22,24)(H,25,26)(H,29,30);(H,6,7)/t12-,13-;/m0./s1
Standard InChI Key: MUAITXNWRMAXTE-QNTKWALQSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 503.31Molecular Weight (Monoisotopic): 502.0699AlogP: -0.45#Rotatable Bonds: 12Polar Surface Area: 199.36Molecular Species: ZWITTERIONHBA: 7HBD: 6#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 7#RO5 Violations (Lipinski): 3CX Acidic pKa: 1.93CX Basic pKa: 9.43CX LogP: -3.63CX LogD: -6.89Aromatic Rings: 1Heavy Atoms: 31QED Weighted: 0.16Np Likeness Score: -0.02
References 1. More SS, Vince R.. (2009) Inhibition of glyoxalase I: the first low-nanomolar tight-binding inhibitors., 52 (15): [PMID:19610604 ] [10.1021/jm900382u ]