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ID: ALA2407630
Max Phase: Preclinical
Molecular Formula: C21H26N2O2
Molecular Weight: 338.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1(C(=O)NC2CC2)C2CC3CC(C2)CC1C3)c1ccccc1
Standard InChI: InChI=1S/C21H26N2O2/c24-19(15-4-2-1-3-5-15)23-21(20(25)22-18-6-7-18)16-9-13-8-14(11-16)12-17(21)10-13/h1-5,13-14,16-18H,6-12H2,(H,22,25)(H,23,24)
Standard InChI Key: AAOSHCZHKBUIHB-UHFFFAOYSA-N
Associated Targets(Human)
Cyclooxygenase-2 13999 Activities
Cyclooxygenase-1 9233 Activities
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Associated Targets(non-human)
P2X purinoceptor 7 1132 Activities
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Rattus norvegicus 775804 Activities
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Mus musculus 284745 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: 338.45 | Molecular Weight (Monoisotopic): 338.1994 | AlogP: 2.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.89 | Np Likeness Score: -0.54 |
References
| 1. Battilocchio C, Guetzoyan L, Cervetto C, Di Cesare Mannelli L, Frattaroli D, Baxendale IR, Maura G, Rossi A, Sautebin L, Biava M, Ghelardini C, Marcoli M, Ley SV.. (2013) Flow Synthesis and Biological Studies of an Analgesic Adamantane Derivative That Inhibits P2X7-Evoked Glutamate Release., 4 (8): [PMID:24900736] [10.1021/ml400079h] |
Source
Source(1):