| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287448
Max Phase: Preclinical
Molecular Formula: C12H13ClN4
Molecular Weight: 248.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCN(Cc1ccc(Cl)nc1)/C(C)=N/C#N
Standard InChI: InChI=1S/C12H13ClN4/c1-3-6-17(10(2)16-9-14)8-11-4-5-12(13)15-7-11/h3-5,7H,1,6,8H2,2H3/b16-10+
Standard InChI Key: XCLRBPNSFVYAEZ-MHWRWJLKSA-N
Associated Targets(non-human)
Abdominal central nerve cord 25 Activities
Musca domestica 713 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Periplaneta americana 513 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 248.72 | Molecular Weight (Monoisotopic): 248.0829 | AlogP: 2.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.28 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.34 | CX LogP: 1.85 | CX LogD: 1.85 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.27 | Np Likeness Score: -1.75 |
References
| 1. KIRIYAMA K, ITAZU Y, KAGABU S, NISHIMURA K. (2003) Insecticidal and Neuroblocking Activities of Acetamiprid and Related Compounds, 28 (1): [10.1584/jpestics.28.8] |
Source
Source(1):