ID: ALA320023
Chembl Id: CHEMBL320023
PubChem CID: 14150929
Max Phase: Preclinical
Molecular Formula: C14H22N2
Molecular Weight: 218.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCc1ccc(C2CCCN2C)cn1
Standard InChI: InChI=1S/C14H22N2/c1-3-4-6-13-9-8-12(11-15-13)14-7-5-10-16(14)2/h8-9,11,14H,3-7,10H2,1-2H3
Standard InChI Key: UVPSJZOMAYWEBU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 218.34 | Molecular Weight (Monoisotopic): 218.1783 | AlogP: 3.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 16.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.49 | CX LogP: 2.88 | CX LogD: 1.76 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: -0.11 |
| 1. Dukat M, El-Zahabi M, Ferretti G, Damaj MI, Martin BR, Young R, Glennon RA.. (2002) (-)6-n-Propylnicotine antagonizes the antinociceptive effects of (-)nicotine., 12 (20): [PMID:12270194] [10.1016/s0960-894x(02)00614-5] |
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