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ID: ALA479251
Max Phase: Preclinical
Molecular Formula: C29H29N3O6S
Molecular Weight: 547.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cccc2n1Cc1ccccc1
Standard InChI: InChI=1S/C29H29N3O6S/c1-19(2)16-23-27(28(34)29(30)35)26-22(32(23)17-20-10-5-3-6-11-20)14-9-15-24(26)38-18-25(33)31-39(36,37)21-12-7-4-8-13-21/h3-15,19H,16-18H2,1-2H3,(H2,30,35)(H,31,33)
Standard InChI Key: PHHHCTZAZHLGJE-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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Group III secretory phopholipase A2 31 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: 547.63 | Molecular Weight (Monoisotopic): 547.1777 | AlogP: 3.44 | #Rotatable Bonds: 11 |
| 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: 4.30 | CX LogD: 3.35 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.22 | Np Likeness Score: -0.83 |
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):