(2Z)-N'-[(1Z)-pyridin-3-ylmethylene]-2-(pyridin-3-ylmethylene)hydrazinecarboximidohydrazide

ID: ALA395101

Chembl Id: CHEMBL395101

PubChem CID: 5344859

Max Phase: Preclinical

Molecular Formula: C13H13N7

Molecular Weight: 267.30

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  N=C(N/N=C\c1cccnc1)N/N=C\c1cccnc1

Standard InChI:  InChI=1S/C13H13N7/c14-13(19-17-9-11-3-1-5-15-7-11)20-18-10-12-4-2-6-16-8-12/h1-10H,(H3,14,19,20)/b17-9-,18-10-

Standard InChI Key:  CKLWOMHWWAJFMG-XFQWXJFMSA-N

Alternative Forms

Associated Targets(non-human)

pigA Heme oxygenase (252 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
hemO Biliverdin-producing heme oxygenase (120 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 267.30Molecular Weight (Monoisotopic): 267.1232AlogP: 0.96#Rotatable Bonds: 4
Polar Surface Area: 98.41Molecular Species: NEUTRALHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.48CX LogP: 0.74CX LogD: 0.73
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.44Np Likeness Score: -0.93

References

1. Furci LM, Lopes P, Eakanunkul S, Zhong S, MacKerell AD, Wilks A..  (2007)  Inhibition of the bacterial heme oxygenases from Pseudomonas aeruginosa and Neisseria meningitidis: novel antimicrobial targets.,  50  (16): [PMID:17629261] [10.1021/jm0700969]
2.  (2013)  Heme oxygenase inhibitors, screening methods for heme oxygenase inhibitors and methods of use of heme oxygenase inhibitors for antimicrobial therapy,