| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA445382
Max Phase: Preclinical
Molecular Formula: C19H20N2O3
Molecular Weight: 324.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(C(O)C(N)=O)c(C)n(Cc3ccccc3)c2c1
Standard InChI: InChI=1S/C19H20N2O3/c1-12-17(18(22)19(20)23)15-9-8-14(24-2)10-16(15)21(12)11-13-6-4-3-5-7-13/h3-10,18,22H,11H2,1-2H3,(H2,20,23)
Standard InChI Key: LULDBIDHRHSKRC-UHFFFAOYSA-N
Associated Targets(Human)
Phospholipase A2 group IIA 1079 Activities
Group X secretory phospholipase A2 219 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Cavia porcellus 23802 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 324.38 | Molecular Weight (Monoisotopic): 324.1474 | AlogP: 2.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.55 | CX Basic pKa: | CX LogP: 2.18 | CX LogD: 2.18 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -0.49 |
References
| 1. Dillard RD, Bach NJ, Draheim SE, 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. 1. Indole-3-acetamides., 39 (26): [PMID:9005255] [10.1021/jm960485v] |
| 2. Chen H, Knerr L, Åkerud T, Hallberg K, Öster L, Rohman M, Österlund K, Beisel HG, Olsson T, Brengdhal J, Sandmark J, Bodin C.. (2014) Discovery of a novel pyrazole series of group X secreted phospholipase A2 inhibitor (sPLA2X) via fragment based virtual screening., 24 (22): [PMID:25316315] [10.1016/j.bmcl.2014.09.058] |
Source
Source(1):