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ID: ALA2441601
Max Phase: Preclinical
Molecular Formula: C21H24N2O2
Molecular Weight: 336.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC2C(c3cccnc3)=N[C@H]3CC[C@@H]2C3)c(OC)c1
Standard InChI: InChI=1S/C21H24N2O2/c1-24-18-8-6-15(20(12-18)25-2)11-19-14-5-7-17(10-14)23-21(19)16-4-3-9-22-13-16/h3-4,6,8-9,12-14,17,19H,5,7,10-11H2,1-2H3/t14-,17+,19?/m1/s1
Standard InChI Key: GPGGKQZICYGAAI-DMRSJCKZSA-N
Associated Targets(non-human)
Neuronal acetylcholine receptor; alpha4/beta2 3557 Activities
Neuronal acetylcholine receptor protein alpha-7 subunit 3047 Activities
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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: 336.44 | Molecular Weight (Monoisotopic): 336.1838 | AlogP: 3.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.45 | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: 0.08 |
References
| 1. Rosse G.. (2013) Anabaseine analogues as modulators of nicotinic acetylcholine receptor., 4 (10): [PMID:24900582] [10.1021/ml400278r] |
Source
Source(1):