N-tert-butyl-N'-(4-tert-butylbenzoyl)-3,5-dimethylbenzohydrazide

ID: ALA2286430

Chembl Id: CHEMBL2286430

PubChem CID: 70427131

Max Phase: Preclinical

Molecular Formula: C24H32N2O2

Molecular Weight: 380.53

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc(C(C)(C)C)cc2)C(C)(C)C)c1

Standard InChI:  InChI=1S/C24H32N2O2/c1-16-13-17(2)15-19(14-16)22(28)26(24(6,7)8)25-21(27)18-9-11-20(12-10-18)23(3,4)5/h9-15H,1-8H3,(H,25,27)

Standard InChI Key:  FIROFKZRSPJKLT-UHFFFAOYSA-N

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

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: 380.53Molecular Weight (Monoisotopic): 380.2464AlogP: 5.19#Rotatable Bonds: 2
Polar Surface Area: 49.41Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.07CX Basic pKa: CX LogP: 5.94CX LogD: 5.94
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.73Np Likeness Score: -0.85

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]

Source