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ID: ALA34162
Max Phase: Preclinical
Molecular Formula: C29H45O5P
Molecular Weight: 504.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCCCOP(=O)(O)c1cccc2ccc(C(=O)O)cc12
Standard InChI: InChI=1S/C29H45O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-34-35(32,33)28-20-18-19-25-21-22-26(29(30)31)24-27(25)28/h18-22,24H,2-17,23H2,1H3,(H,30,31)(H,32,33)
Standard InChI Key: MOEYQGVKJRPGLV-UHFFFAOYSA-N
Associated Targets(Human)
Group IID secretory phospholipase A2 24 Activities
Homo sapiens 32628 Activities
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Cytosolic phospholipase A2 785 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: 504.65 | Molecular Weight (Monoisotopic): 504.3005 | AlogP: 8.63 | #Rotatable Bonds: 20 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.26 | CX Basic pKa: | CX LogP: 8.48 | CX LogD: 2.99 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.14 | Np Likeness Score: 0.09 |
References
| 1. Garigipati RS, Seibel G, Mayer RJ, Bolognese B, McCord M, Marshall LA, Adams JL. (1997) Novel frameworks for trifluoromethyl ketone and phosphonate tsa inhibitors of type II PLA2, 7 (11): [10.1016/S0960-894X(97)00246-1] |
Source
Source(1):