ID: ALA2287057
Chembl Id: CHEMBL2287057
PubChem CID: 363288
Max Phase: Preclinical
Molecular Formula: C11H16N2
Molecular Weight: 176.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1cncc(CN2CCCCC2)c1
Standard InChI: InChI=1S/C11H16N2/c1-2-7-13(8-3-1)10-11-5-4-6-12-9-11/h4-6,9H,1-3,7-8,10H2
Standard InChI Key: ZAHGBBWQTOLMRX-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 176.26 | Molecular Weight (Monoisotopic): 176.1313 | AlogP: 2.07 | #Rotatable Bonds: 2 |
| 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: 8.43 | CX LogP: 1.55 | CX LogD: 0.48 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.69 | Np Likeness Score: -1.68 |
| 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):
