ID: ALA186940
Chembl Id: CHEMBL186940
Cas Number: 344563-86-6
PubChem CID: 13149648
Max Phase: Preclinical
Molecular Formula: C21H16O3
Molecular Weight: 316.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(OC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1
Standard InChI: InChI=1S/C21H16O3/c1-15-12-13-19(24-21(23)17-10-6-3-7-11-17)18(14-15)20(22)16-8-4-2-5-9-16/h2-14H,1H3
Standard InChI Key: QYMMDDHJIJSMCJ-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 316.36 | Molecular Weight (Monoisotopic): 316.1099 | AlogP: 4.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.37 | Molecular Species: ┄ | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.61 | CX LogD: 5.61 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.41 | Np Likeness Score: -0.53 |
| 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] |
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