| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4127364
Max Phase: Preclinical
Molecular Formula: C27H44N4S2
Molecular Weight: 488.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C(NCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C27H44N4S2/c32-24(30-26-12-18-6-19(13-26)8-20(7-18)14-26)28-4-2-1-3-5-29-25(33)31-27-15-21-9-22(16-27)11-23(10-21)17-27/h18-23H,1-17H2,(H2,28,30,32)(H2,29,31,33)
Standard InChI Key: AQQHNITXTAOJBA-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: 488.81 | Molecular Weight (Monoisotopic): 488.3007 | AlogP: 5.02 | #Rotatable Bonds: 8 |
| Polar Surface Area: 48.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.87 | CX Basic pKa: | CX LogP: 4.98 | CX LogD: 4.98 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: -0.51 |
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):