ID: ALA5277652
Chembl Id: CHEMBL5277652
Max Phase: Preclinical
Molecular Formula: C20H16N4O6
Molecular Weight: 408.37
Associated Items:
Canonical SMILES: COc1ccn2c(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)c(OC)c3)cnc2c1
Standard InChI: InChI=1S/C20H16N4O6/c1-28-13-7-8-23-15(11-21-18(23)10-13)12-3-4-14(17(9-12)29-2)22-20(25)16-5-6-19(30-16)24(26)27/h3-11H,1-2H3,(H,22,25)
Standard InChI Key: ACEPYBXMEROJEF-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: | 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: 408.37 | Molecular Weight (Monoisotopic): 408.1070 | AlogP: 3.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 121.14 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.60 | CX Basic pKa: 5.63 | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: -1.68 |
| 1. Li H, Ouyang S, Zhang Y, Peng K, Fang W, Liu Z, Wang CY, Zhang X, Wang Y.. (2022) Structural optimization of Imidazo[1, 2-a]pyridine derivatives for the treatment of gastric cancer via STAT3 signaling pathway., 244 [PMID:36283181] [10.1016/j.ejmech.2022.114858] |
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