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ID: ALA2324188
Max Phase: Preclinical
Molecular Formula: C17H22N2O2
Molecular Weight: 286.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1
Standard InChI: InChI=1S/C17H22N2O2/c20-19(21)16-3-1-12(2-4-16)11-18-17-8-13-5-14(9-17)7-15(6-13)10-17/h1-4,13-15,18H,5-11H2
Standard InChI Key: XGZKNPFIGODKCG-UHFFFAOYSA-N
Associated Targets(non-human)
Influenza virus A matrix protein M2 517 Activities
Plasmodium falciparum 966862 Activities
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CHO 4503 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: 286.38 | Molecular Weight (Monoisotopic): 286.1681 | AlogP: 3.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.17 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.57 | CX LogP: 3.56 | CX LogD: 1.43 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: -0.98 |
References
| 1. Wang J, Ma C, Wang J, Jo H, Canturk B, Fiorin G, Pinto LH, Lamb RA, Klein ML, DeGrado WF.. (2013) Discovery of novel dual inhibitors of the wild-type and the most prevalent drug-resistant mutant, S31N, of the M2 proton channel from influenza A virus., 56 (7): [PMID:23437766] [10.1021/jm301538e] |
| 2. Kadernani YE, Zindo FT, Kapp E, Malan SF, Joubert J. (2014) Adamantane amine derivatives as dual acting NMDA receptor and voltage-gated calcium channel inhibitors for neuroprotection, 5 (11): [10.1039/C4MD00244J] |
| 3. Joubert J, Kapp E, Taylor D, Smith PJ, Malan SF.. (2016) Polycyclic amines as chloroquine resistance modulating agents in Plasmodium falciparum., 26 (4): [PMID:26832222] [10.1016/j.bmcl.2016.01.052] |
Source
Source(1):