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ID: ALA514841
Max Phase: Preclinical
Molecular Formula: C24H22N2O3
Molecular Weight: 386.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1c(C(=O)C(N)=O)c2c(OC)cc3ccccc3c2n1Cc1ccccc1
Standard InChI: InChI=1S/C24H22N2O3/c1-3-18-20(23(27)24(25)28)21-19(29-2)13-16-11-7-8-12-17(16)22(21)26(18)14-15-9-5-4-6-10-15/h4-13H,3,14H2,1-2H3,(H2,25,28)
Standard InChI Key: WDLASCVQCDWEOI-UHFFFAOYSA-N
Associated Targets(Human)
Phospholipase A2 group 1B 720 Activities
Phospholipase A2 group IIA 1079 Activities
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Group IID secretory phospholipase A2 24 Activities
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Group IIE secretory phospholipase A2 20 Activities
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Group IIF secretory phospholipase A2 15 Activities
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Phospholipase A2 group V 238 Activities
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Group X secretory phospholipase A2 219 Activities
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Associated Targets(non-human)
Phospholipase A2 group 1B 51 Activities
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Phospholipase A2, membrane associated 39 Activities
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Group IID secretory phospholipase A2 15 Activities
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Group IIE secretory phospholipase A2 19 Activities
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Group IIF secretory phospholipase A2 14 Activities
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Phospholipase A2 group V 31 Activities
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Group X secretory phospholipase A2 43 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: 386.45 | Molecular Weight (Monoisotopic): 386.1630 | AlogP: 4.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: -0.37 |
References
| 1. Oslund RC, Cermak N, Gelb MH.. (2008) Highly specific and broadly potent inhibitors of mammalian secreted phospholipases A2., 51 (15): [PMID:18605714] [10.1021/jm800422v] |
Source
Source(1):