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ID: ALA2436576
Max Phase: Preclinical
Molecular Formula: C24H24F3N5O3
Molecular Weight: 487.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cccc4[nH]cnc34)CC2)C1
Standard InChI: InChI=1S/C24H24F3N5O3/c25-24(26,27)35-17-6-4-16(5-7-17)30-22(34)32-13-10-23(14-32)8-11-31(12-9-23)21(33)18-2-1-3-19-20(18)29-15-28-19/h1-7,15H,8-14H2,(H,28,29)(H,30,34)
Standard InChI Key: DEGVDZROHGNGIT-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: 487.48 | Molecular Weight (Monoisotopic): 487.1831 | AlogP: 4.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.03 | CX Basic pKa: 4.71 | CX LogP: 3.52 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.56 | Np Likeness Score: -1.38 |
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):