ID: ALA188295
Chembl Id: CHEMBL188295
PubChem CID: 11596139
Max Phase: Preclinical
Molecular Formula: C21H14Cl2O3
Molecular Weight: 385.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(OC(=O)c2cccc(Cl)c2)c(C(=O)c2cccc(Cl)c2)c1
Standard InChI: InChI=1S/C21H14Cl2O3/c1-13-8-9-19(26-21(25)15-5-3-7-17(23)12-15)18(10-13)20(24)14-4-2-6-16(22)11-14/h2-12H,1H3
Standard InChI Key: YOUUBXVEPUUUGN-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: 385.25 | Molecular Weight (Monoisotopic): 384.0320 | AlogP: 5.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.37 | Molecular Species: ┄ | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.82 | CX LogD: 6.82 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.33 | Np Likeness Score: -0.83 |
| 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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