ID: ALA3264518
Chembl Id: CHEMBL3264518
PubChem CID: 90656412
Max Phase: Preclinical
Molecular Formula: C23H18O4
Molecular Weight: 358.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1c(-c2ccccc2)oc2ccc(Oc3ccccc3)cc12
Standard InChI: InChI=1S/C23H18O4/c1-2-25-23(24)21-19-15-18(26-17-11-7-4-8-12-17)13-14-20(19)27-22(21)16-9-5-3-6-10-16/h3-15H,2H2,1H3
Standard InChI Key: YFFAOTPADVEMBQ-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: 358.39 | Molecular Weight (Monoisotopic): 358.1205 | AlogP: 6.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 48.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.56 | CX LogD: 5.56 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.41 | Np Likeness Score: -0.29 |
| 1. Yadav P, Singh P, Tewari AK.. (2014) Design, synthesis, docking and anti-inflammatory evaluation of novel series of benzofuran based prodrugs., 24 (10): [PMID:24745964] [10.1016/j.bmcl.2014.03.087] |
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