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ID: ALA517821
Max Phase: Preclinical
Molecular Formula: C28H26N2O4
Molecular Weight: 454.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1c(C(=O)C(N)=O)c2c(OCC(C)=O)cccn2c1Cc1ccccc1-c1ccccc1
Standard InChI: InChI=1S/C28H26N2O4/c1-3-21-23(16-20-12-7-8-13-22(20)19-10-5-4-6-11-19)30-15-9-14-24(34-17-18(2)31)26(30)25(21)27(32)28(29)33/h4-15H,3,16-17H2,1-2H3,(H2,29,33)
Standard InChI Key: SDDRDZUPYOUOOW-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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Group XIIA secretory phospholipase A2 16 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: 454.53 | Molecular Weight (Monoisotopic): 454.1893 | AlogP: 4.40 | #Rotatable Bonds: 9 |
| Polar Surface Area: 90.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.92 | CX Basic pKa: | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: -0.44 |
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):