ID: ALA105901
Chembl Id: CHEMBL105901
PubChem CID: 44335441
Max Phase: Preclinical
Molecular Formula: C13H21N3O
Molecular Weight: 235.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OCCCN1CCN(Cc2cccnc2)CC1
Standard InChI: InChI=1S/C13H21N3O/c17-10-2-5-15-6-8-16(9-7-15)12-13-3-1-4-14-11-13/h1,3-4,11,17H,2,5-10,12H2
Standard InChI Key: ZNGNTGGTDXMFJR-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: 235.33 | Molecular Weight (Monoisotopic): 235.1685 | AlogP: 0.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 39.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.77 | CX LogP: -0.09 | CX LogD: -0.61 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: -1.35 |
| 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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