2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(pyridin-2-yl)propanamide

ID: ALA5289330

Chembl Id: CHEMBL5289330

Max Phase: Preclinical

Molecular Formula: C15H14N6OS

Molecular Weight: 326.39

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccccn1

Standard InChI:  InChI=1S/C15H14N6OS/c1-11(14(22)17-13-9-5-6-10-16-13)23-15-18-19-20-21(15)12-7-3-2-4-8-12/h2-11H,1H3,(H,16,17,22)

Standard InChI Key:  JZYZPYOZZMLQMN-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5289330

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Associated Targets(non-human)

dapE Succinyl-diaminopimelate desuccinylase (42 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 326.39Molecular Weight (Monoisotopic): 326.0950AlogP: 2.18#Rotatable Bonds: 5
Polar Surface Area: 85.59Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 11.85CX Basic pKa: 4.02CX LogP: 2.87CX LogD: 2.87
Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.72Np Likeness Score: -2.92

References

1. DiPuma T, Thabthimthong T, Kelley EH, Konczak K, Beulke M, Herbert C, S Habeeb Mohammad T, Starus A, Nocek B, Olsen KW, Holz RC, Becker DP..  (2023)  Tetrazole-based inhibitors of the bacterial enzyme N-succinyl-l,l-2,6-diaminopimelic acid desuccinylase as potential antibiotics.,  83  [PMID:36764468] [10.1016/j.bmcl.2023.129177]

Source