ID: ALA2285730
Chembl Id: CHEMBL2285730
PubChem CID: 6257004
Max Phase: Preclinical
Molecular Formula: C16H21FN2O
Molecular Weight: 276.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCC1CCCCC1)N/N=C\c1ccc(F)cc1
Standard InChI: InChI=1S/C16H21FN2O/c17-15-9-6-14(7-10-15)12-18-19-16(20)11-8-13-4-2-1-3-5-13/h6-7,9-10,12-13H,1-5,8,11H2,(H,19,20)/b18-12-
Standard InChI Key: RFMKLQOFNYLANU-PDGQHHTCSA-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 |
| 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: 276.36 | Molecular Weight (Monoisotopic): 276.1638 | AlogP: 3.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.86 | CX Basic pKa: 1.88 | CX LogP: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.65 | Np Likeness Score: -1.64 |
| 1. Tabanca N, Wedge DE, Ali A, Khan IA, Kaplancikli ZA, Altintop MD. (2013) Antifungal, mosquito deterrent, and larvicidal activity of N-(benzylidene)-3-cyclohexylpropionic acid hydrazide derivatives, 22 (6): [10.1007/s00044-012-0250-4] |
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