| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4127661
Max Phase: Preclinical
Molecular Formula: C17H22N2S
Molecular Weight: 286.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C(Nc1ccccc1)NC1C2CC3CC(C2)CC1C3
Standard InChI: InChI=1S/C17H22N2S/c20-17(18-15-4-2-1-3-5-15)19-16-13-7-11-6-12(9-13)10-14(16)8-11/h1-5,11-14,16H,6-10H2,(H2,18,19,20)
Standard InChI Key: OKRXPEWGNVSLQB-UHFFFAOYSA-N
Associated Targets(Human)
Epoxide hydratase 3844 Activities
Associated Targets(non-human)
Epoxide hydrolase 2 342 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Epoxide hydratase 467 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: 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: 286.44 | Molecular Weight (Monoisotopic): 286.1504 | AlogP: 3.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 24.06 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.40 | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: -1.16 |
References
| 1. Burmistrov V, Morisseau C, Pitushkin D, Karlov D, Fayzullin RR, Butov GM, Hammock BD.. (2018) Adamantyl thioureas as soluble epoxide hydrolase inhibitors., 28 (13): [PMID:29803731] [10.1016/j.bmcl.2018.05.024] |
Source
Source(1):