| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4127510
Max Phase: Preclinical
Molecular Formula: C26H42N4S2
Molecular Weight: 474.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C(NCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C26H42N4S2/c31-23(29-25-11-17-5-18(12-25)7-19(6-17)13-25)27-3-1-2-4-28-24(32)30-26-14-20-8-21(15-26)10-22(9-20)16-26/h17-22H,1-16H2,(H2,27,29,31)(H2,28,30,32)
Standard InChI Key: BRDDRYSQCPAUGP-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: 474.78 | Molecular Weight (Monoisotopic): 474.2851 | AlogP: 4.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 48.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.87 | CX Basic pKa: | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: -0.55 |
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):