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ID: ALA4168631
Max Phase: Preclinical
Molecular Formula: C21H20O5
Molecular Weight: 352.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2CC(C)(OC)Oc3c2c(=O)oc2ccccc32)cc1
Standard InChI: InChI=1S/C21H20O5/c1-21(24-3)12-16(13-8-10-14(23-2)11-9-13)18-19(26-21)15-6-4-5-7-17(15)25-20(18)22/h4-11,16H,12H2,1-3H3
Standard InChI Key: UHDUKYUECUHRSM-UHFFFAOYSA-N
Associated Targets(non-human)
Cyclooxygenase-2 1939 Activities
RAW264.7 28094 Activities
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Cyclooxygenase-1 661 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: 352.39 | Molecular Weight (Monoisotopic): 352.1311 | AlogP: 4.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: 0.72 |
References
| 1. Rayar AM, Lagarde N, Martin F, Blanchard F, Liagre B, Ferroud C, Zagury JF, Montes M, Sylla-Iyarreta Veitía M.. (2018) New selective cyclooxygenase-2 inhibitors from cyclocoumarol: Synthesis, characterization, biological evaluation and molecular modeling., 146 [PMID:29407982] [10.1016/j.ejmech.2018.01.054] |
| 2. Rayar AM, Lagarde N, Martin F, Blanchard F, Liagre B, Ferroud C, Zagury JF, Montes M, Sylla-Iyarreta Veitía M.. (2018) New selective cyclooxygenase-2 inhibitors from cyclocoumarol: Synthesis, characterization, biological evaluation and molecular modeling., 146 [PMID:29407982] [10.1016/j.ejmech.2018.01.054] |
Source
Source(1):