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ID: ALA2436592
Max Phase: Preclinical
Molecular Formula: C21H28F3N3O3
Molecular Weight: 427.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC(=O)N1CCC2(CC1)CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C2
Standard InChI: InChI=1S/C21H28F3N3O3/c1-2-3-4-18(28)26-12-9-20(10-13-26)11-14-27(15-20)19(29)25-16-5-7-17(8-6-16)30-21(22,23)24/h5-8H,2-4,9-15H2,1H3,(H,25,29)
Standard InChI Key: MISZTPRYLXZBCN-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsomes 16955 Activities
Epoxide hydratase 3844 Activities
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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
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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: 427.47 | Molecular Weight (Monoisotopic): 427.2083 | AlogP: 4.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.75 | CX Basic pKa: | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.75 | Np Likeness Score: -1.26 |
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):