| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4102525
Max Phase: Preclinical
Molecular Formula: C17H20N4
Molecular Weight: 280.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C1NC[C@H](Cc2ccccc2)N1CCc1cccnc1
Standard InChI: InChI=1S/C17H20N4/c18-17-20-13-16(11-14-5-2-1-3-6-14)21(17)10-8-15-7-4-9-19-12-15/h1-7,9,12,16H,8,10-11,13H2,(H2,18,20)/t16-/m0/s1
Standard InChI Key: RRTYZXWHZUPMBN-INIZCTEOSA-N
Associated Targets(non-human)
Neuronal acetylcholine receptor; alpha3/beta4 1368 Activities
Neuronal acetylcholine receptor; alpha4/beta2 3557 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 280.38 | Molecular Weight (Monoisotopic): 280.1688 | AlogP: 2.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.01 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 12.08 | CX LogP: 2.28 | CX LogD: -0.14 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.88 | Np Likeness Score: -0.43 |
References
| 1. Wu J, Cippitelli A, Zhang Y, Debevec G, Schoch J, Ozawa A, Yu Y, Liu H, Chen W, Houghten RA, Welmaker GS, Giulianotti MA, Toll L.. (2017) Highly Selective and Potent α4β2 nAChR Antagonist Inhibits Nicotine Self-Administration and Reinstatement in Rats., 60 (24): [PMID:29178785] [10.1021/acs.jmedchem.7b01250] |
Source
Source(1):