ID: ALA2270633
Chembl Id: CHEMBL2270633
PubChem CID: 21290600
Max Phase: Preclinical
Molecular Formula: C11H13ClN4O2
Molecular Weight: 268.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])/C=C1/NCCCN1Cc1ccc(Cl)nc1
Standard InChI: InChI=1S/C11H13ClN4O2/c12-10-3-2-9(6-14-10)7-15-5-1-4-13-11(15)8-16(17)18/h2-3,6,8,13H,1,4-5,7H2/b11-8-
Standard InChI Key: GEOWRBWWMXCKFQ-FLIBITNWSA-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 |
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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: 268.70 | Molecular Weight (Monoisotopic): 268.0727 | AlogP: 1.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.90 | CX LogP: 1.41 | CX LogD: 1.41 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.51 | Np Likeness Score: -1.03 |
| 1. Tomizawa M, Lee DL, Casida JE.. (2000) Neonicotinoid insecticides: molecular features conferring selectivity for insect versus mammalian nicotinic receptors., 48 (12): [PMID:11312774] [10.1021/jf000873c] |
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