| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2436577
Max Phase: Preclinical
Molecular Formula: C22H24F3N5O3
Molecular Weight: 463.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cnc(C(=O)N2CCC3(CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)C3)CC2)cn1
Standard InChI: InChI=1S/C22H24F3N5O3/c1-15-12-27-18(13-26-15)19(31)29-9-6-21(7-10-29)8-11-30(14-21)20(32)28-16-2-4-17(5-3-16)33-22(23,24)25/h2-5,12-13H,6-11,14H2,1H3,(H,28,32)
Standard InChI Key: RSLYDLGWAOOXOL-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsomes 16955 Activities
Epoxide hydratase 3844 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Epoxide hydratase 467 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Epoxide hydrolase 2 342 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: 463.46 | Molecular Weight (Monoisotopic): 463.1831 | AlogP: 3.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.75 | CX Basic pKa: 0.05 | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.75 | Np Likeness Score: -1.57 |
References
| 1. Kato Y, Fuchi N, Saburi H, Nishimura Y, Watanabe A, Yagi M, Nakadera Y, Higashi E, Yamada M, Aoki T.. (2013) Discovery of 2,8-diazaspiro[4.5]decane-based trisubstituted urea derivatives as highly potent soluble epoxide hydrolase inhibitors and orally active drug candidates for treating hypertension., 23 (21): [PMID:24035338] [10.1016/j.bmcl.2013.08.054] |
Source
Source(1):