| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4128873
Max Phase: Preclinical
Molecular Formula: C29H48N4S2
Molecular Weight: 516.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C(NCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C29H48N4S2/c34-26(32-28-14-20-8-21(15-28)10-22(9-20)16-28)30-6-4-2-1-3-5-7-31-27(35)33-29-17-23-11-24(18-29)13-25(12-23)19-29/h20-25H,1-19H2,(H2,30,32,34)(H2,31,33,35)
Standard InChI Key: ZANCSQLPJBFDPM-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 |
|---|
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: 516.87 | Molecular Weight (Monoisotopic): 516.3320 | AlogP: 5.80 | #Rotatable Bonds: 10 |
| Polar Surface Area: 48.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.87 | CX Basic pKa: | CX LogP: 5.87 | CX LogD: 5.87 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.22 | Np Likeness Score: -0.48 |
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):