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ID: ALA1172027
Max Phase: Preclinical
Molecular Formula: C11H19N
Molecular Weight: 165.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(N)C2CC3CC(C2)CC1C3
Standard InChI: InChI=1S/C11H19N/c1-11(12)9-3-7-2-8(5-9)6-10(11)4-7/h7-10H,2-6,12H2,1H3
Standard InChI Key: ISCRIAGJXHTUGT-UHFFFAOYSA-N
Associated Targets(non-human)
Matrix protein 2 436 Activities
Influenza A virus 11224 Activities
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MDCK 10148 Activities
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Influenza B virus 2113 Activities
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Influenza virus A matrix protein M2 517 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: 165.28 | Molecular Weight (Monoisotopic): 165.1517 | AlogP: 2.16 | #Rotatable Bonds: 0 |
| Polar Surface Area: 26.02 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.78 | CX LogP: 1.83 | CX LogD: -1.04 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.58 | Np Likeness Score: 0.63 |
References
| 1. Eleftheratos S, Spearpoint P, Ortore G, Kolocouris A, Martinelli A, Martin S, Hay A.. (2010) Interaction of aminoadamantane derivatives with the influenza A virus M2 channel-docking using a pore blocking model., 20 (14): [PMID:20570509] [10.1016/j.bmcl.2010.05.049] |
| 2. Kolocouris A, Tzitzoglaki C, Johnson FB, Zell R, Wright AK, Cross TA, Tietjen I, Fedida D, Busath DD.. (2014) Aminoadamantanes with persistent in vitro efficacy against H1N1 (2009) influenza A., 57 (11): [PMID:24793875] [10.1021/jm500598u] |
| 3. Tzitzoglaki C, Wright A, Freudenberger K, Hoffmann A, Tietjen I, Stylianakis I, Kolarov F, Fedida D, Schmidtke M, Gauglitz G, Cross TA, Kolocouris A.. (2017) Binding and Proton Blockage by Amantadine Variants of the Influenza M2WT and M2S31N Explained., 60 (5): [PMID:28107633] [10.1021/acs.jmedchem.6b01115] |
Source
Source(1):