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ID: ALA189359
Max Phase: Preclinical
Molecular Formula: C23H20O3
Molecular Weight: 344.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(OC(=O)c2ccccc2C)c(C(=O)c2ccccc2C)c1
Standard InChI: InChI=1S/C23H20O3/c1-15-12-13-21(26-23(25)19-11-7-5-9-17(19)3)20(14-15)22(24)18-10-6-4-8-16(18)2/h4-14H,1-3H3
Standard InChI Key: JWLBZLZIHPDAPA-UHFFFAOYSA-N
Associated Targets(non-human)
Phospholipase A2 isozyme DE-I (8 Activities)
Mus musculus (284745 Activities)
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Phospholipase A2 (8 Activities)
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Phospholipase A2 isozyme PLA-A (8 Activities)
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Rattus norvegicus (775804 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: 344.41 | Molecular Weight (Monoisotopic): 344.1412 | AlogP: 5.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.37 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.63 | CX LogD: 6.63 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.38 | Np Likeness Score: -0.73 |
References
| 1. Khanum SA, Murari SK, Vishwanth BS, Shashikanth S.. (2005) Synthesis of benzoyl phenyl benzoates as effective inhibitors for phospholipase A2 and hyaluronidase enzymes., 15 (18): [PMID:15993585] [10.1016/j.bmcl.2005.06.012] |
| 2. Venu TD, Shashikanth S, Khanum SA, Naveen S, Firdouse A, Sridhar MA, Shashidhara Prasad J.. (2007) Synthesis and crystallographic analysis of benzophenone derivatives--the potential anti-inflammatory agents., 15 (10): [PMID:17376692] [10.1016/j.bmc.2007.02.051] |
Source
Source(1):