ID: ALA2286837
Chembl Id: CHEMBL2286837
PubChem CID: 23273843
Max Phase: Preclinical
Molecular Formula: C12H20N2
Molecular Weight: 192.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCN(CCC)Cc1cccnc1
Standard InChI: InChI=1S/C12H20N2/c1-3-8-14(9-4-2)11-12-6-5-7-13-10-12/h5-7,10H,3-4,8-9,11H2,1-2H3
Standard InChI Key: GVHIPEJHZMNUQS-UHFFFAOYSA-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: 192.31 | Molecular Weight (Monoisotopic): 192.1626 | AlogP: 2.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 16.13 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.10 | CX LogP: 2.46 | CX LogD: 0.76 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.69 | Np Likeness Score: -1.84 |
| 1. TOMIZAWA M, YAMAMOTO I. (1992) Binding of Nicotinoids and the Related Compounds to the Insect Nicotinic Acetyicholine Receptor, 17 (4): [10.1584/jpestics.17.4_231] |
Source(1):
