ID: ALA3126690
Chembl Id: CHEMBL3126690
PubChem CID: 76314636
Max Phase: Preclinical
Molecular Formula: C14H18N2
Molecular Weight: 214.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1cc2c3c(c1)[C@H]1CCC[C@H]1N3CCN[11CH2]2
Standard InChI: InChI=1S/C14H18N2/c1-3-10-9-15-7-8-16-13-6-2-4-11(13)12(5-1)14(10)16/h1,3,5,11,13,15H,2,4,6-9H2/t11-,13-/m1/s1/i9-1
Standard InChI Key: XOSKJKGKWRIMGV-AZLXSBFYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 214.31 | Molecular Weight (Monoisotopic): 214.1470 | AlogP: 2.25 | #Rotatable Bonds: 0 |
| Polar Surface Area: 15.27 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.89 | CX LogP: 2.35 | CX LogD: 0.85 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.71 | Np Likeness Score: 0.20 |
| 1. Neelamegam R, Hellenbrand T, Schroeder FA, Wang C, Hooker JM.. (2014) Imaging evaluation of 5HT2C agonists, [(11)C]WAY-163909 and [(11)C]vabicaserin, formed by Pictet-Spengler cyclization., 57 (4): [PMID:24491146] [10.1021/jm401802f] |
Source(1):
