| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3114602
Max Phase: Preclinical
Molecular Formula: C27H28N2O2
Molecular Weight: 412.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2cccc(-c3ccccc3)c2)CC1
Standard InChI: InChI=1S/C27H28N2O2/c30-27(28-26-19-25(26)21-10-5-2-6-11-21)29-16-14-23(15-17-29)31-24-13-7-12-22(18-24)20-8-3-1-4-9-20/h1-13,18,23,25-26H,14-17,19H2,(H,28,30)/t25-,26+/m1/s1
Standard InChI Key: PMKHFAXZSOGNAS-FTJBHMTQSA-N
Associated Targets(Human)
Epoxide hydratase 3844 Activities
Associated Targets(non-human)
Epoxide hydrolase 2 342 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 412.53 | Molecular Weight (Monoisotopic): 412.2151 | AlogP: 5.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.57 | CX LogD: 4.57 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.60 | Np Likeness Score: -0.81 |
References
| 1. Takai K, Nakajima T, Takanashi Y, Sone T, Nariai T, Chiyo N, Nakatani S, Ishikawa C, Yamaguchi N, Fujita K, Yamada K.. (2014) Structure-based optimization of cyclopropyl urea derivatives as potent soluble epoxide hydrolase inhibitors for potential decrease of renal injury without hypotensive action., 22 (5): [PMID:24530032] [10.1016/j.bmc.2014.01.040] |
Source
Source(1):