| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA118292
Max Phase: Preclinical
Molecular Formula: C13H20N2O
Molecular Weight: 220.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CCN(CC#CCN2CCCC2)C1=O
Standard InChI: InChI=1S/C13H20N2O/c1-12-6-11-15(13(12)16)10-5-4-9-14-7-2-3-8-14/h12H,2-3,6-11H2,1H3/t12-/m1/s1
Standard InChI Key: RBHAGHKWJLVUQN-GFCCVEGCSA-N
Associated Targets(non-human)
Muscarinic acetylcholine receptor M2 1011 Activities
Muscarinic acetylcholine receptor M1 3437 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Muscarinic receptor M1 and M2 189 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 |
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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: 220.32 | Molecular Weight (Monoisotopic): 220.1576 | AlogP: 0.95 | #Rotatable Bonds: 2 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.18 | CX LogP: 1.09 | CX LogD: 0.24 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.65 | Np Likeness Score: -0.56 |
References
| 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] |
Source
Source(1):