ID: ALA3628497
Chembl Id: CHEMBL3628497
PubChem CID: 69629839
Max Phase: Preclinical
Molecular Formula: C16H17N3
Molecular Weight: 251.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1
Standard InChI: InChI=1S/C16H17N3/c1-2-4-12(5-3-1)13-6-16(9-17-8-13)19-10-14-7-15(11-19)18-14/h1-6,8-9,14-15,18H,7,10-11H2
Standard InChI Key: GTMXEEZPDPKGRK-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: 251.33 | Molecular Weight (Monoisotopic): 251.1422 | AlogP: 2.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 28.16 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.14 | CX LogP: 1.98 | CX LogD: 0.25 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.89 | Np Likeness Score: -0.67 |
| 1. Deligia F, Deiana V, Gotti C, Lazzari P, Bottazzi ME, Pucci L, Fasoli F, Ragusa G, Pinna GA, Murineddu G.. (2015) Design of novel 3,6-diazabicyclo[3.1.1]heptane derivatives with potent and selective affinities for α4β2 neuronal nicotinic acetylcholine receptors., 103 [PMID:26383127] [10.1016/j.ejmech.2015.09.006] |
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