| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4126127
Max Phase: Preclinical
Molecular Formula: C25H40N4S2
Molecular Weight: 460.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C(NCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C25H40N4S2/c30-22(28-24-10-16-4-17(11-24)6-18(5-16)12-24)26-2-1-3-27-23(31)29-25-13-19-7-20(14-25)9-21(8-19)15-25/h16-21H,1-15H2,(H2,26,28,30)(H2,27,29,31)
Standard InChI Key: GCVSKAUZWGVCQQ-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 |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 460.76 | Molecular Weight (Monoisotopic): 460.2694 | AlogP: 4.24 | #Rotatable Bonds: 6 |
| 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: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: -0.58 |
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):