N'-benzoyl-N-tert-butyl-2-methoxybenzohydrazide

ID: ALA2228437

Chembl Id: CHEMBL2228437

Cas Number: 112226-77-4

PubChem CID: 14626558

Max Phase: Preclinical

Molecular Formula: C19H22N2O3

Molecular Weight: 326.40

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccccc1C(=O)N(NC(=O)c1ccccc1)C(C)(C)C

Standard InChI:  InChI=1S/C19H22N2O3/c1-19(2,3)21(20-17(22)14-10-6-5-7-11-14)18(23)15-12-8-9-13-16(15)24-4/h5-13H,1-4H3,(H,20,22)

Standard InChI Key:  PUKQUTSJNLMGLT-UHFFFAOYSA-N

Associated Targets(non-human)

Aphis fabae (223 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mythimna separata (3306 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EcR Ecdysone receptor (183 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EcR Ecdysone receptor (281 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: 326.40Molecular Weight (Monoisotopic): 326.1630AlogP: 3.28#Rotatable Bonds: 3
Polar Surface Area: 58.64Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 9.92CX Basic pKa: CX LogP: 3.21CX LogD: 3.21
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.88Np Likeness Score: -0.66

References

1. Shang J, Sun R, Li Y, Huang R, Bi F, Wang Q..  (2010)  Synthesis and insecticidal evaluation of N-tert-butyl-N'-thio[1-(6-chloro-3-pyridylmethyl)-2-nitroiminoimidazolidine]-N,N'-diacylhydrazines.,  58  (3): [PMID:20041716] [10.1021/jf903642s]
2. Soin T, Swevers L, Kotzia G, Iatrou K, Janssen CR, Rougé P, Harada T, Nakagawa Y, Smagghe G..  (2010)  Comparison of the activity of non-steroidal ecdysone agonists between dipteran and lepidopteran insects, using cell-based EcR reporter assays.,  66  (11): [PMID:20672340] [10.1002/ps.1998]

Source