ID: ALA1090908
Chembl Id: CHEMBL1090908
PubChem CID: 46886237
Max Phase: Preclinical
Molecular Formula: C17H21N3
Molecular Weight: 267.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(CCN2CCN(c3cccnc3)CC2)cc1
Standard InChI: InChI=1S/C17H21N3/c1-2-5-16(6-3-1)8-10-19-11-13-20(14-12-19)17-7-4-9-18-15-17/h1-7,9,15H,8,10-14H2
Standard InChI Key: NCDRSYOPVDJKAD-UHFFFAOYSA-N
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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: 267.38 | Molecular Weight (Monoisotopic): 267.1735 | AlogP: 2.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 19.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.16 | CX LogP: 2.72 | CX LogD: 1.89 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: -1.55 |
| 1. Stavitskaya L, Seminerio MJ, Matthews-Tsourounis MM, Matsumoto RR, Coop A.. (2010) The effect of the pyridyl nitrogen position in pyridylpiperazine sigma ligands., 20 (8): [PMID:20338757] [10.1016/j.bmcl.2010.02.087] |
| 2. Bach TB, Jensen AA, Petersen JG, Sørensen TE, Della Volpe S, Liu J, Blaazer AR, van Muijlwijk-Koezen JE, Balle T, Frølund B.. (2015) Exploration of the molecular architecture of the orthosteric binding site in the α4β2 nicotinic acetylcholine receptor with analogs of 3-(dimethylamino)butyl dimethylcarbamate (DMABC) and 1-(pyridin-3-yl)-1,4-diazepane., 102 [PMID:26301559] [10.1016/j.ejmech.2015.07.024] |
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