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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)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 422.27 | Molecular Weight (Monoisotopic): 422.0491 | AlogP: 3.88 | #Rotatable Bonds: 2 |
Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 9.92 | CX Basic pKa: ┄ | CX LogP: 4.30 | CX LogD: 4.29 |
Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np 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] |