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ID: ALA3526875
Max Phase: Preclinical
Molecular Formula: C22H19F4N3O5
Molecular Weight: 481.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@](O)(C(=O)NNC(=O)NCc1ccc2c(-c3ccc(F)cc3)cc(=O)oc2c1)C(F)(F)F
Standard InChI: InChI=1S/C22H19F4N3O5/c1-2-21(33,22(24,25)26)19(31)28-29-20(32)27-11-12-3-8-15-16(10-18(30)34-17(15)9-12)13-4-6-14(23)7-5-13/h3-10,33H,2,11H2,1H3,(H,28,31)(H2,27,29,32)/t21-/m0/s1
Standard InChI Key: VJVBFZMBABUMRT-NRFANRHFSA-N
Associated Targets(non-human)
Cytochrome P450 1A2 75 Activities
Cytochrome P450 1A1 95 Activities
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Cytochrome P450 3A1 15 Activities
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Cytochrome P450 3A2 13 Activities
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Liver microsome 4459 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: 481.40 | Molecular Weight (Monoisotopic): 481.1261 | AlogP: 3.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 120.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.17 | CX Basic pKa: | CX LogP: 2.69 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: -0.81 |
References
| 1. Maciolek CM, Ma B, Menzel K, Laliberte S, Bateman K, Krolikowski P, Gibson CR.. (2011) Novel cytochrome P450-mediated ring opening of the 1,3,4-oxadiazole in setileuton, a 5-lipoxygenase inhibitor., 39 (5): [PMID:21325431] [10.1124/dmd.110.037366] |
Source
Source(1):