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ID: ALA157082
Max Phase: Preclinical
Molecular Formula: C19H15NO5
Molecular Weight: 337.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c2cccccc-2c2c(OCC)oc(=O)c(C#N)c12
Standard InChI: InChI=1S/C19H15NO5/c1-3-23-18(22)15-11-8-6-5-7-9-12(11)16-14(15)13(10-20)17(21)25-19(16)24-4-2/h5-9H,3-4H2,1-2H3
Standard InChI Key: DFYSBOCNWBIFDR-UHFFFAOYSA-N
Associated Targets(Human)
ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)
ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)
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PRKD3 Tchem Protein kinase C (PKC) (1010 Activities)
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PTGS2 Tclin Cyclooxygenase (1258 Activities)
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Associated Targets(non-human)
PLA2G1B Phospholipase A2 group 1B (227 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: 337.33 | Molecular Weight (Monoisotopic): 337.0950 | AlogP: 3.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.53 | Molecular Species: | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.71 | CX LogD: 1.71 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -0.35 |
References
| 1. Lin BB, Morita T, Lin YS, Chen HL.. (2004) A facile synthesis of 1-ethoxy-4-cyano-5-ethoxycarbonyl-3H-azuleno[1,2-c]pyran-3-one, a selective 15-lipoxygenase inhibitor., 14 (1): [PMID:14684299] [10.1016/j.bmcl.2003.10.012] |
Source
Source(1):