N'-(3-amino-1H-isoindol-1-ylidene)-2-(naphthalen-1-yl)acetohydrazide

ID: ALA2289490

Chembl Id: CHEMBL2289490

PubChem CID: 734436

Max Phase: Preclinical

Molecular Formula: C20H16N4O

Molecular Weight: 328.38

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  NC1=N/C(=N\NC(=O)Cc2cccc3ccccc23)c2ccccc21

Standard InChI:  InChI=1S/C20H16N4O/c21-19-16-10-3-4-11-17(16)20(22-19)24-23-18(25)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2,(H,23,25)(H2,21,22,24)

Standard InChI Key:  WIYTYKFPIUXFBB-UHFFFAOYSA-N

Associated Targets(non-human)

ISPE 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, chloroplastic/chromoplastic (2 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Lemna minor (73 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: 328.38Molecular Weight (Monoisotopic): 328.1324AlogP: 2.58#Rotatable Bonds: 3
Polar Surface Area: 79.84Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 11.35CX Basic pKa: 6.33CX LogP: 2.62CX LogD: 2.59
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.72Np Likeness Score: -1.02

References

1. Witschel M, Röhl F, Niggeweg R, Newton T..  (2013)  In search of new herbicidal inhibitors of the non-mevalonate pathway.,  69  (5): [PMID:23471898] [10.1002/ps.3479]

Source