ID: ALA2272995
Max Phase: Preclinical
Molecular Formula: C10H12ClN5O2
Molecular Weight: 269.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(c1ccc(Cl)nc1)N1CCN/C1=N\[N+](=O)[O-]
Standard InChI: InChI=1S/C10H12ClN5O2/c1-7(8-2-3-9(11)13-6-8)15-5-4-12-10(15)14-16(17)18/h2-3,6-7H,4-5H2,1H3,(H,12,14)
Standard InChI Key: PCQCQCIFVHSSNM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 269.69 | Molecular Weight (Monoisotopic): 269.0680 | AlogP: 1.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.66 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.95 | CX LogD: 0.95 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.51 | Np Likeness Score: -1.04 |
| 1. Kagabu S, Kiriyama K, Nishiwaki H, Kumamoto Y, Tada T, Nishimura K.. (2003) Asymmetric chloronicotinyl insecticide, 1-[1-(6-chloro-3-pyridyl)ethyl]-2-nitroiminoimidazolidine: preparation, resolution and biological activities toward insects and their nerve preparations., 67 (5): [PMID:12834274] [10.1271/bbb.67.980] |
Source(1):
