ID: ALA111526
Chembl Id: CHEMBL111526
PubChem CID: 10845377
Max Phase: Preclinical
Molecular Formula: C12H18N2
Molecular Weight: 190.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1cncc(C2CCCN2C)c1
Standard InChI: InChI=1S/C12H18N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h7-9,12H,3-6H2,1-2H3
Standard InChI Key: OENQOTXBICIGII-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: 190.29 | Molecular Weight (Monoisotopic): 190.1470 | AlogP: 2.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 16.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.44 | CX LogP: 2.12 | CX LogD: 1.04 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.71 | Np Likeness Score: -0.12 |
| 1. Cosford ND, Bleicher L, Herbaut A, McCallum JS, Vernier JM, Dawson H, Whitten JP, Adams P, Chavez-Noriega L, Correa LD, Crona JH, Mahaffy LS, Menzaghi F, Rao TS, Reid R, Sacaan AI, Santori E, Stauderman KA, Whelan K, Lloyd GK, McDonald IA.. (1996) (S)-(-)-5-ethynyl-3-(1-methyl-2-pyrrolidinyl)pyridine maleate (SIB-1508Y): a novel anti-parkinsonian agent with selectivity for neuronal nicotinic acetylcholine receptors., 39 (17): [PMID:8765504] [10.1021/jm960328w] |
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