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N-tert-butyl-2-chloro-N'-(4-isopropylbenzoyl)benzohydrazide

ID: ALA2286428

Chembl Id: CHEMBL2286428

PubChem CID: 76320084

Max Phase: Preclinical

Molecular Formula: C21H25ClN2O2

Molecular Weight: 372.90

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)c1ccc(C(=O)NN(C(=O)c2ccccc2Cl)C(C)(C)C)cc1

Standard InChI: InChI=1S/C21H25ClN2O2/c1-14(2)15-10-12-16(13-11-15)19(25)23-24(21(3,4)5)20(26)17-8-6-7-9-18(17)22/h6-14H,1-5H3,(H,23,25)

Standard InChI Key: BESRNNXBPJIRJI-UHFFFAOYSA-N

Parent:

ALA2286428
N-tert-butyl-2-chloro-N'-(4-propan-2-ylbenzoyl)benzohydrazide

Ecdysone receptor (90 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EcR Ecdysone receptor (281 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EcR Ecdysone receptor (20 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EcR Ecdysone receptor (183 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 372.90	Molecular Weight (Monoisotopic): 372.1605	AlogP: 5.05	#Rotatable Bonds: 3
Polar Surface Area: 49.41	Molecular Species: NEUTRAL	HBA: 2	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 4	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.10	CX Basic pKa: ┄	CX LogP: 5.22	CX LogD: 5.21
Aromatic Rings: 2	Heavy Atoms: 26	QED Weighted: 0.77	Np Likeness Score: -0.97

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(1):