ID: ALA517660
Max Phase: Preclinical
Molecular Formula: C20H17ClN2O4
Molecular Weight: 384.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(OC)nc(Oc2ccc(C)cc2C(=O)c2ccc(Cl)cc2)n1
Standard InChI: InChI=1S/C20H17ClN2O4/c1-12-4-9-16(27-20-22-17(25-2)11-18(23-20)26-3)15(10-12)19(24)13-5-7-14(21)8-6-13/h4-11H,1-3H3
Standard InChI Key: UVTPTGUFBYNXCY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 384.82 | Molecular Weight (Monoisotopic): 384.0877 | AlogP: 4.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.54 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.05 | CX LogP: 5.68 | CX LogD: 5.68 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: -1.11 |
| 1. Venu TD, Khanum SA, Firdouse A, Manuprasad BK, Shashikanth S, Mohamed R, Vishwanth BS.. (2008) Synthesis and anti-inflammatory activity of 2-(2-aroylaroxy)-4,6-dimethoxy pyrimidines., 18 (15): [PMID:18621525] [10.1016/j.bmcl.2008.06.061] |
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