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ID: ALA2436586
Max Phase: Preclinical
Molecular Formula: C21H23F6N3O3
Molecular Weight: 479.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)C3(C(F)(F)F)CC3)CC2)C1
Standard InChI: InChI=1S/C21H23F6N3O3/c22-20(23,24)19(5-6-19)16(31)29-10-7-18(8-11-29)9-12-30(13-18)17(32)28-14-1-3-15(4-2-14)33-21(25,26)27/h1-4H,5-13H2,(H,28,32)
Standard InChI Key: MGJLUYLLQBNPGM-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: 479.42 | Molecular Weight (Monoisotopic): 479.1644 | AlogP: 4.77 | #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: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.64 | Np Likeness Score: -1.12 |
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):