| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5186120
Max Phase: Preclinical
Molecular Formula: C11H16O2
Molecular Weight: 180.25
Associated Items:
Representations
Canonical SMILES: O=C(O)C12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
Standard InChI Key: JIMXXGFJRDUSRO-UHFFFAOYSA-N
Associated Targets(Human)
P2X purinoceptor 2 190 Activities
P2X purinoceptor 4 516 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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P2X purinoceptor 5 52 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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P2X purinoceptor 7 5534 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
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: 180.25 | Molecular Weight (Monoisotopic): 180.1150 | AlogP: 2.29 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.62 | CX Basic pKa: | CX LogP: 2.38 | CX LogD: -0.33 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.67 | Np Likeness Score: 0.12 |
References
| 1. Mahmood A, Ali Shah SJ, Iqbal J.. (2022) Design and synthesis of adamantane-1-carbonyl thiourea derivatives as potent and selective inhibitors of h-P2X4 and h-P2X7 receptors: An Emerging therapeutic tool for treatment of inflammation and neurological disorders., 231 [PMID:35123298] [10.1016/j.ejmech.2022.114162] |
Source
Source(1):