ID: ALA2228435
Chembl Id: CHEMBL2228435
Cas Number: 112226-58-1
PubChem CID: 14626542
Max Phase: Preclinical
Molecular Formula: C18H19ClN2O2
Molecular Weight: 330.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1Cl
Standard InChI: InChI=1S/C18H19ClN2O2/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: ZIXLQHZCSCBWFZ-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 330.81 | Molecular Weight (Monoisotopic): 330.1135 | AlogP: 3.93 | #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: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -0.96 |
| 1. Shang J, Sun R, Li Y, Huang R, Bi F, Wang Q.. (2010) Synthesis and insecticidal evaluation of N-tert-butyl-N'-thio[1-(6-chloro-3-pyridylmethyl)-2-nitroiminoimidazolidine]-N,N'-diacylhydrazines., 58 (3): [PMID:20041716] [10.1021/jf903642s] |
| 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] |
| 4. Miyata K, Nakagawa Y, Kimura Y, Ueda K, Akamatsu M.. (2016) Structure-activity relationships of dibenzoylhydrazines for the inhibition of P-glycoprotein-mediated quinidine transport., 24 (14): [PMID:27262425] [10.1016/j.bmc.2016.05.039] |
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