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ID: ALA2436575
Max Phase: Preclinical
Molecular Formula: C26H25F3N4O3
Molecular Weight: 498.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3cccc4ncccc34)CC2)C1
Standard InChI: InChI=1S/C26H25F3N4O3/c27-26(28,29)36-19-8-6-18(7-9-19)31-24(35)33-16-12-25(17-33)10-14-32(15-11-25)23(34)21-3-1-5-22-20(21)4-2-13-30-22/h1-9,13H,10-12,14-17H2,(H,31,35)
Standard InChI Key: XKWYEBRENWAKQW-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: 498.51 | Molecular Weight (Monoisotopic): 498.1879 | AlogP: 5.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.75 | CX Basic pKa: 2.99 | CX LogP: 4.39 | CX LogD: 4.39 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.53 | Np Likeness Score: -1.47 |
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):