(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

Alternative Forms

  1. Parent:

    ALA4553403

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Associated Targets(non-human)

ANPEP Aminopeptidase N (1645 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 364.43Molecular Weight (Monoisotopic): 364.1318AlogP: 0.69#Rotatable Bonds: 8
Polar 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: 0.46
Aromatic 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]

Source