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ID: ALA2252043
Max Phase: Preclinical
Molecular Formula: C12H12N4O
Molecular Weight: 228.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC12CC(N/C(=N/C#N)N1)c1ccccc1O2
Standard InChI: InChI=1S/C12H12N4O/c1-12-6-9(15-11(16-12)14-7-13)8-4-2-3-5-10(8)17-12/h2-5,9H,6H2,1H3,(H2,14,15,16)
Standard InChI Key: FYHPSEVPZYGTOI-UHFFFAOYSA-N
Associated Targets(non-human)
Acetylcholinesterase 5 Activities
Ace-orthologous acetylcholinesterase 40 Activities
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Nilaparvata lugens 786 Activities
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Peregrinus maidis 52 Activities
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Nephotettix cincticeps 805 Activities
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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 |
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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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Properties
| Molecular Weight: 228.25 | Molecular Weight (Monoisotopic): 228.1011 | AlogP: 1.26 | #Rotatable Bonds: 0 |
| Polar Surface Area: 69.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.65 | CX LogD: 1.65 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.66 | Np Likeness Score: 0.01 |
References
| 1. Finkelstein BL, Benner EA, Hendrixson MC, Kranis KT, Rauh JJ, Sethuraman MR, McCann SF.. (2002) Tricyclic cyanoguanidines: synthesis, site of action and insecticidal activity of a novel class of reversible acetylcholinesterase inhibitors., 10 (3): [PMID:11814848] [10.1016/s0968-0896(01)00326-1] |
Source
Source(1):