2-chloro-N-(4-chloro-2-(2-(2,4-dimethoxybenzylidene)hydrazinecarbonyl)-6-methylphenyl)nicotinamide

ID: ALA2252875

PubChem CID: 76315501

Max Phase: Preclinical

Molecular Formula: C23H20Cl2N4O4

Molecular Weight: 487.34

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=N\NC(=O)c2cc(Cl)cc(C)c2NC(=O)c2cccnc2Cl)c(OC)c1

Standard InChI:  InChI=1S/C23H20Cl2N4O4/c1-13-9-15(24)10-18(20(13)28-22(30)17-5-4-8-26-21(17)25)23(31)29-27-12-14-6-7-16(32-2)11-19(14)33-3/h4-12H,1-3H3,(H,28,30)(H,29,31)/b27-12-

Standard InChI Key:  XBHWGHQMFBVEJW-PPDIBHTLSA-N

Molfile:  

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M  END

Associated Targets(non-human)

Ralstonia solanacearum (520 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: 487.34Molecular Weight (Monoisotopic): 486.0862AlogP: 4.73#Rotatable Bonds: 7
Polar Surface Area: 101.91Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 9.92CX Basic pKa: 0.75CX LogP: 5.11CX LogD: 5.11
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.29Np Likeness Score: -1.71

References

1. Wu J, Kang S, Song B, Hu D, He M, Jin L, Yang S..  (2012)  Synthesis and antibacterial activity against ralstonia solanacearum for novel hydrazone derivatives containing a pyridine moiety.,  (28): [PMID:22483270] [10.1186/1752-153x-6-28]

Source