ID: ALA2286833
Chembl Id: CHEMBL2286833
Cas Number: 19730-13-3
PubChem CID: 4716572
Max Phase: Preclinical
Molecular Formula: C9H14N2
Molecular Weight: 150.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCNCc1cccnc1
Standard InChI: InChI=1S/C9H14N2/c1-2-5-10-7-9-4-3-6-11-8-9/h3-4,6,8,10H,2,5,7H2,1H3
Standard InChI Key: GCBOUAABYXKHIS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 150.22 | Molecular Weight (Monoisotopic): 150.1157 | AlogP: 1.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 24.92 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.17 | CX LogP: 1.19 | CX LogD: -0.57 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.66 | Np Likeness Score: -1.50 |
| 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):
