ID: ALA476733
Max Phase: Preclinical
Molecular Formula: C21H20N2O4
Molecular Weight: 364.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(OC)nc(Oc2ccc(C)cc2C(=O)c2ccc(C)cc2)n1
Standard InChI: InChI=1S/C21H20N2O4/c1-13-5-8-15(9-6-13)20(24)16-11-14(2)7-10-17(16)27-21-22-18(25-3)12-19(23-21)26-4/h5-12H,1-4H3
Standard InChI Key: IEBFUVHCIRXOHE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 364.40 | Molecular Weight (Monoisotopic): 364.1423 | AlogP: 4.13 | #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: 5.59 | CX LogD: 5.59 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -0.92 |
| 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] |
Source(1):
