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ID: ALA3114616
Max Phase: Preclinical
Molecular Formula: C19H22N4O2
Molecular Weight: 338.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2cnccn2)CC1
Standard InChI: InChI=1S/C19H22N4O2/c24-19(22-17-12-16(17)14-4-2-1-3-5-14)23-10-6-15(7-11-23)25-18-13-20-8-9-21-18/h1-5,8-9,13,15-17H,6-7,10-12H2,(H,22,24)/t16-,17+/m1/s1
Standard InChI Key: ZXWMERXCJLAWGS-SJORKVTESA-N
Associated Targets(Human)
Epoxide hydratase 3844 Activities
Associated Targets(non-human)
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: 338.41 | Molecular Weight (Monoisotopic): 338.1743 | AlogP: 2.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.36 | CX LogP: 1.08 | CX LogD: 1.08 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.93 | Np Likeness Score: -1.36 |
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):