N'-(4-bromobenzoyl)-N-tert-butyl-2-chlorobenzohydrazide

ID: ALA2286426

Chembl Id: CHEMBL2286426

PubChem CID: 76309160

Max Phase: Preclinical

Molecular Formula: C18H18BrClN2O2

Molecular Weight: 409.71

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)(C)N(NC(=O)c1ccc(Br)cc1)C(=O)c1ccccc1Cl

Standard InChI:  InChI=1S/C18H18BrClN2O2/c1-18(2,3)22(17(24)14-6-4-5-7-15(14)20)21-16(23)12-8-10-13(19)11-9-12/h4-11H,1-3H3,(H,21,23)

Standard InChI Key:  ZRDWAFJNMTVKIX-UHFFFAOYSA-N

Alternative Forms

Associated Targets(non-human)

Spodoptera littoralis (798 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bombyx mori (577 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ecdysone receptor (90 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EcR Ecdysone receptor (281 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EcR Ecdysone receptor (20 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EcR Ecdysone receptor (183 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: 409.71Molecular Weight (Monoisotopic): 408.0240AlogP: 4.69#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: 9.70CX Basic pKa: CX LogP: 4.74CX LogD: 4.74
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.73Np Likeness Score: -1.10

References

1. Soin T, De Geyter E, Mosallanejad H, Iga M, Martín D, Ozaki S, Kitsuda S, Harada T, Miyagawa H, Stefanou D, Kotzia G, Efrose R, Labropoulou V, Geelen D, Iatrou K, Nakagawa Y, Janssen CR, Smagghe G, Swevers L..  (2010)  Assessment of species specificity of moulting accelerating compounds in Lepidoptera: comparison of activity between Bombyx mori and Spodoptera littoralis by in vitro reporter and in vivo toxicity assays.,  66  (5): [PMID:20069627] [10.1002/ps.1903]
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]
3. Ogura T, Nakagawa Y, Minakuchi C, Miyagawa H.  (2005)  QSAR for Binding Affinity of Substituted Dibenzoylhydrazines to Intact Sf-9 Cells,  30  (1): [10.1584/jpestics.30.1]

Source