ID: ALA425541
Chembl Id: CHEMBL425541
PubChem CID: 44395932
Max Phase: Preclinical
Molecular Formula: C23H20O3
Molecular Weight: 344.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C(=O)Oc2ccc(C(=O)c3ccccc3C)cc2C)cc1
Standard InChI: InChI=1S/C23H20O3/c1-15-8-10-18(11-9-15)23(25)26-21-13-12-19(14-17(21)3)22(24)20-7-5-4-6-16(20)2/h4-14H,1-3H3
Standard InChI Key: VWAUJIOSZXJQCT-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: 344.41 | Molecular Weight (Monoisotopic): 344.1412 | AlogP: 5.06 | #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: 6.63 | CX LogD: 6.63 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.38 | Np Likeness Score: -0.75 |
| 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] |
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