ID: ALA87381
Chembl Id: CHEMBL87381
Cas Number: 141436-23-9
PubChem CID: 10019050
Max Phase: Preclinical
Molecular Formula: C21H26N2O
Molecular Weight: 322.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1cccc2c1C[C@@H](N1CCC(c3ccccc3)CC1)[C@H](O)C2
Standard InChI: InChI=1S/C21H26N2O/c22-19-8-4-7-17-13-21(24)20(14-18(17)19)23-11-9-16(10-12-23)15-5-2-1-3-6-15/h1-8,16,20-21,24H,9-14,22H2/t20-,21-/m1/s1
Standard InChI Key: CELYMPNBUOGKMD-NHCUHLMSSA-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: 322.45 | Molecular Weight (Monoisotopic): 322.2045 | AlogP: 2.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.49 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.75 | CX LogP: 3.11 | CX LogD: 0.79 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: 0.40 |
| 1. Efange SM, Khare AB, Foulon C, Akella SK, Parsons SM.. (1994) Spirovesamicols: conformationally restricted analogs of 2-(4-phenylpiperidino)cyclohexanol (vesamicol, AH5183) as potential modulators of presynaptic cholinergic function., 37 (16): [PMID:8057300] [10.1021/jm00042a010] |
| 2. Barthel C, Sorger D, Deuther-Conrad W, Scheunemann M, Schweiger S, Jäckel P, Roghani A, Steinbach J, Schüürmann G, Sabri O, Brust P, Wenzel B.. (2015) New systematically modified vesamicol analogs and their affinity and selectivity for the vesicular acetylcholine transporter - A critical examination of the lead structure., 100 [PMID:26071858] [10.1016/j.ejmech.2015.05.033] |
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