ID: ALA3318901
Chembl Id: CHEMBL3318901
PubChem CID: 118709209
Max Phase: Preclinical
Molecular Formula: C8H13NO
Molecular Weight: 139.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O[C@H]1CC=C2CCN[C@H]2C1
Standard InChI: InChI=1S/C8H13NO/c10-7-2-1-6-3-4-9-8(6)5-7/h1,7-10H,2-5H2/t7-,8-/m0/s1
Standard InChI Key: QCYHIXPXLMQQAK-YUMQZZPRSA-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: 139.20 | Molecular Weight (Monoisotopic): 139.0997 | AlogP: 0.43 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 32.26 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.10 | CX LogP: -0.29 | CX LogD: -2.88 |
| Aromatic Rings: ┄ | Heavy Atoms: 10 | QED Weighted: 0.48 | Np Likeness Score: 2.44 |
| 1. Jepsen TH, Jensen AA, Lund MH, Glibstrup E, Kristensen JL.. (2014) Synthesis and Pharmacological Evaluation of DHβE Analogues as Neuronal Nicotinic Acetylcholine Receptor Antagonists., 5 (7): [PMID:25050162] [10.1021/ml500094c] |
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