ID: ALA105667
Chembl Id: CHEMBL105667
PubChem CID: 44335442
Max Phase: Preclinical
Molecular Formula: C18H36N2
Molecular Weight: 280.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCN1CCCC(C2CCCN2C)C1
Standard InChI: InChI=1S/C18H36N2/c1-3-4-5-6-7-8-14-20-15-9-11-17(16-20)18-12-10-13-19(18)2/h17-18H,3-16H2,1-2H3
Standard InChI Key: PNOYADQUASQUET-UHFFFAOYSA-N
| 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: 280.50 | Molecular Weight (Monoisotopic): 280.2878 | AlogP: 4.15 | #Rotatable Bonds: 8 |
| Polar Surface Area: 6.48 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.43 | CX LogP: 4.29 | CX LogD: 0.54 |
| Aromatic Rings: ┄ | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: -0.18 |
| 1. Geldenhuys WJ, Lockman PR, McAfee JH, Fitzpatrick KT, Van der Schyf CJ, Allen DD.. (2004) Molecular modeling studies on the active binding site of the blood-brain barrier choline transporter., 14 (12): [PMID:15149650] [10.1016/j.bmcl.2004.04.020] |
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