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ID: ALA148649
Max Phase: Preclinical
Molecular Formula: C22H22N2O5
Molecular Weight: 394.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)O)cccc2n1Cc1ccccc1
Standard InChI: InChI=1S/C22H22N2O5/c1-3-15-19(20(25)21(23)26)18-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(18)29-13(2)22(27)28/h4-11,13H,3,12H2,1-2H3,(H2,23,26)(H,27,28)
Standard InChI Key: WTPLMBCNINDFBY-UHFFFAOYSA-N
Associated Targets(Human)
Phospholipase A2 group IIA 1079 Activities
Phospholipase A2 group 1B 720 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)
Cavia porcellus 23802 Activities
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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: 394.43 | Molecular Weight (Monoisotopic): 394.1529 | AlogP: 2.77 | #Rotatable Bonds: 8 |
| Polar Surface Area: 111.62 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.63 | CX Basic pKa: | CX LogP: 3.34 | CX LogD: 0.01 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -0.65 |
References
| 1. Draheim SE, Bach NJ, Dillard RD, Berry DR, Carlson DG, Chirgadze NY, Clawson DK, Hartley LW, Johnson LM, Jones ND, McKinney ER, Mihelich ED, Olkowski JL, Schevitz RW, Smith AC, Snyder DW, Sommers CD, Wery JP.. (1996) Indole inhibitors of human nonpancreatic secretory phospholipase A2. 3. Indole-3-glyoxamides., 39 (26): [PMID:8978844] [10.1021/jm960487f] |
| 2. 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):