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ID: ALA3623559
Max Phase: Preclinical
Molecular Formula: C10H12F2N2O
Molecular Weight: 214.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cnn(C2CCCC2)c1)C(F)F
Standard InChI: InChI=1S/C10H12F2N2O/c11-10(12)9(15)7-5-13-14(6-7)8-3-1-2-4-8/h5-6,8,10H,1-4H2
Standard InChI Key: LCJHAMFHXGMYLX-UHFFFAOYSA-N
Associated Targets(Human)
ACHE Tclin Acetylcholinesterase (18204 Activities)
Associated Targets(non-human)
Ace Acetylcholinesterase (214 Activities)
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Anopheles gambiae (126 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 |
|---|
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: 214.21 | Molecular Weight (Monoisotopic): 214.0918 | AlogP: 2.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.13 | CX LogP: 1.73 | CX LogD: 1.73 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.72 | Np Likeness Score: -1.17 |
References
| 1. Camerino E, Wong DM, Tong F, Körber F, Gross AD, Islam R, Viayna E, Mutunga JM, Li J, Totrov MM, Bloomquist JR, Carlier PR.. (2015) Difluoromethyl ketones: Potent inhibitors of wild type and carbamate-insensitive G119S mutant Anopheles gambiae acetylcholinesterase., 25 (20): [PMID:26386602] [10.1016/j.bmcl.2015.09.019] |
Source
Source(1):