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ID: ALA215161
Max Phase: Preclinical
Molecular Formula: C22H30N4O2
Molecular Weight: 382.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCN(C(=O)c2ccccn2)CC1)NC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C22H30N4O2/c27-20(19-3-1-2-6-23-19)26-7-4-18(5-8-26)24-21(28)25-22-12-15-9-16(13-22)11-17(10-15)14-22/h1-3,6,15-18H,4-5,7-14H2,(H2,24,25,28)
Standard InChI Key: IRECNBVAXAEKPM-UHFFFAOYSA-N
Associated Targets(Human)
Epoxide hydratase 3844 Activities
Epoxide hydrolase 1 644 Activities
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Associated Targets(non-human)
Canis familiaris 36305 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: 382.51 | Molecular Weight (Monoisotopic): 382.2369 | AlogP: 2.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.08 | CX LogP: 1.45 | CX LogD: 1.45 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.84 | Np Likeness Score: -1.53 |
References
| 1. Jones PD, Tsai HJ, Do ZN, Morisseau C, Hammock BD.. (2006) Synthesis and SAR of conformationally restricted inhibitors of soluble epoxide hydrolase., 16 (19): [PMID:16870439] [10.1016/j.bmcl.2006.07.009] |
| 2. (2013) Conformationally restricted urea inhibitors of soluble epoxide hydrolase, |
Source
Source(2):