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ID: ALA3104079
Max Phase: Preclinical
Molecular Formula: C13H8N6
Molecular Weight: 248.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(-n2nnc(-c3cccnc3)n2)c1
Standard InChI: InChI=1S/C13H8N6/c14-8-10-3-1-5-12(7-10)19-17-13(16-18-19)11-4-2-6-15-9-11/h1-7,9H
Standard InChI Key: SJRUSJLXOJFEAS-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Properties
| Molecular Weight: 248.25 | Molecular Weight (Monoisotopic): 248.0810 | AlogP: 1.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.60 | CX LogP: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: -2.54 |
References
| 1. Jin Z, Khan P, Shin Y, Wang J, Lin L, Cameron MD, Lindstrom JM, Kenny PJ, Kamenecka TM.. (2014) Synthesis and activity of substituted heteroaromatics as positive allosteric modulators for α4β2α5 nicotinic acetylcholine receptors., 24 (2): [PMID:24365158] [10.1016/j.bmcl.2013.11.049] |
