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ID: ALA514692
Max Phase: Preclinical
Molecular Formula: C27H25N3O6S
Molecular Weight: 519.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1
Standard InChI: InChI=1S/C27H25N3O6S/c1-2-20-25(26(32)27(28)33)24-21(30(20)16-18-10-5-3-6-11-18)14-9-15-22(24)36-17-23(31)29-37(34,35)19-12-7-4-8-13-19/h3-15H,2,16-17H2,1H3,(H2,28,33)(H,29,31)
Standard InChI Key: FLHCENWREGCSHY-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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Group X secretory phospholipase A2 219 Activities
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Group III secretory phopholipase A2 31 Activities
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Phospholipase A2 group V 238 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: 519.58 | Molecular Weight (Monoisotopic): 519.1464 | AlogP: 2.80 | #Rotatable Bonds: 10 |
| Polar Surface Area: 137.56 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.93 | CX Basic pKa: | CX LogP: 3.56 | CX LogD: 2.62 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.24 | Np Likeness Score: -0.98 |
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):