N'-benzoyl-N-tert-butyl-2-iodobenzohydrazide

ID: ALA2286738

Chembl Id: CHEMBL2286738

Cas Number: 112226-93-4

PubChem CID: 183422

Max Phase: Preclinical

Molecular Formula: C18H19IN2O2

Molecular Weight: 422.27

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1I

Standard InChI:  InChI=1S/C18H19IN2O2/c1-18(2,3)21(17(23)14-11-7-8-12-15(14)19)20-16(22)13-9-5-4-6-10-13/h4-12H,1-3H3,(H,20,22)

Standard InChI Key:  APOKTNFWHFJVHX-UHFFFAOYSA-N

Associated Targets(non-human)

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: 422.27Molecular Weight (Monoisotopic): 422.0491AlogP: 3.88#Rotatable Bonds: 2
Polar Surface Area: 49.41Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 9.92CX Basic pKa: CX LogP: 4.30CX LogD: 4.29
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.59Np Likeness Score: -0.84

References

1. 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