ID: ALA2203580
Chembl Id: CHEMBL2203580
PubChem CID: 71452181
Max Phase: Preclinical
Molecular Formula: C20H29N
Molecular Weight: 283.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(Cc1ccccc1)C12CC3CC(CC(C3)C1(C)C)C2
Standard InChI: InChI=1S/C20H29N/c1-19(2)18-10-16-9-17(11-18)13-20(19,12-16)21(3)14-15-7-5-4-6-8-15/h4-8,16-18H,9-14H2,1-3H3
Standard InChI Key: LLHKJAFDNSAYHA-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: 283.46 | Molecular Weight (Monoisotopic): 283.2300 | AlogP: 4.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.55 | CX LogP: 4.75 | CX LogD: 1.76 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: 0.04 |
| 1. Torres E, Fernández R, Miquet S, Font-Bardia M, Vanderlinden E, Naesens L, Vázquez S.. (2012) Synthesis and Anti-influenza A Virus Activity of 2,2-Dialkylamantadines and Related Compounds., 3 (12): [PMID:24900429] [10.1021/ml300279b] |
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