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ID: ALA2436588
Max Phase: Preclinical
Molecular Formula: C21H26F3N3O3
Molecular Weight: 425.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CC1C(=O)N1CCC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)CC1
Standard InChI: InChI=1S/C21H26F3N3O3/c1-14-12-17(14)18(28)26-9-6-20(7-10-26)8-11-27(13-20)19(29)25-15-2-4-16(5-3-15)30-21(22,23)24/h2-5,14,17H,6-13H2,1H3,(H,25,29)
Standard InChI Key: PNHSOZBQFDQOOQ-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsomes 16955 Activities
Epoxide hydratase 3844 Activities
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Associated Targets(non-human)
Epoxide hydratase 467 Activities
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Epoxide hydrolase 2 342 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: 425.45 | Molecular Weight (Monoisotopic): 425.1926 | AlogP: 4.09 | #Rotatable Bonds: 3 |
| 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: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.79 | Np Likeness Score: -1.16 |
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):