ID: ALA118240
Chembl Id: CHEMBL118240
PubChem CID: 205895
Max Phase: Preclinical
Molecular Formula: C13H20N2O
Molecular Weight: 220.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1CCCN1CC#CCN1CCCCC1
Standard InChI: InChI=1S/C13H20N2O/c16-13-7-6-12-15(13)11-5-4-10-14-8-2-1-3-9-14/h1-3,6-12H2
Standard InChI Key: BPXJOVJSPDSBSN-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: 220.32 | Molecular Weight (Monoisotopic): 220.1576 | AlogP: 1.10 | #Rotatable Bonds: 2 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.05 | CX LogP: 0.99 | CX LogD: 0.25 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.65 | Np Likeness Score: -0.88 |
| 1. Trybulski EJ, Zhang J, Kramss RH, Mangano RM.. (1993) The synthesis and biochemical pharmacology of enantiomerically pure methylated oxotremorine derivatives., 36 (23): [PMID:8246221] [10.1021/jm00075a007] |
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