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(R)-3-(4-cyanobenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid ID: ALA457796
Chembl Id: CHEMBL457796
PubChem CID: 44581628
Max Phase: Preclinical
Molecular Formula: C15H18N2O3S2
Molecular Weight: 338.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C#N)cc1)C(=O)O
Standard InChI: InChI=1S/C15H18N2O3S2/c1-10(7-21)14(18)17-13(15(19)20)9-22-8-12-4-2-11(6-16)3-5-12/h2-5,10,13,21H,7-9H2,1H3,(H,17,18)(H,19,20)/t10-,13+/m1/s1
Standard InChI Key: JYIHSQOKHPXEQO-MFKMUULPSA-N
Associated Targets(Human) 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: 338.45Molecular Weight (Monoisotopic): 338.0759AlogP: 1.93#Rotatable Bonds: 8Polar Surface Area: 90.19Molecular Species: ACIDHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.47CX Basic pKa: ┄CX LogP: 2.37CX LogD: -1.02Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.63Np Likeness Score: -0.60
References 1. Enomoto H, Morikawa Y, Miyake Y, Tsuji F, Mizuchi M, Suhara H, Fujimura K, Horiuchi M, Ban M.. (2009) Synthesis and biological evaluation of N-mercaptoacylcysteine derivatives as leukotriene A4 hydrolase inhibitors., 19 (2): [PMID:19042128 ] [10.1016/j.bmcl.2008.11.042 ]