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(S)-N-Hydroxy-4-(methylthio)-2-(3-((1-phenyl-1H-1,2,3-triazol-4-yl)methyl)ureido)butanamide ID: ALA4553403
Chembl Id: CHEMBL4553403
PubChem CID: 155555781
Max Phase: Preclinical
Molecular Formula: C15H20N6O3S
Molecular Weight: 364.43
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CSCC[C@H](NC(=O)NCc1cn(-c2ccccc2)nn1)C(=O)NO
Standard InChI: InChI=1S/C15H20N6O3S/c1-25-8-7-13(14(22)19-24)17-15(23)16-9-11-10-21(20-18-11)12-5-3-2-4-6-12/h2-6,10,13,24H,7-9H2,1H3,(H,19,22)(H2,16,17,23)/t13-/m0/s1
Standard InChI Key: DWDDQVWQETTYKQ-ZDUSSCGKSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 364.43Molecular Weight (Monoisotopic): 364.1318AlogP: 0.69#Rotatable Bonds: 8Polar Surface Area: 121.17Molecular Species: NEUTRALHBA: 7HBD: 4#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.72CX Basic pKa: ┄CX LogP: 0.48CX LogD: 0.46Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.40Np Likeness Score: -1.97
References 1. Cao J, Zang J, Kong X, Zhao C, Chen T, Ran Y, Dong H, Xu W, Zhang Y.. (2019) Leucine ureido derivatives as aminopeptidase N inhibitors using click chemistry. Part II., 27 (6): [PMID:30737134 ] [10.1016/j.bmc.2019.01.041 ]