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ID: ALA5267173
Max Phase: Preclinical
Molecular Formula: C20H13F3N4O5
Molecular Weight: 446.34
Associated Items:
Representations
Canonical SMILES: COc1ccn2c(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])o4)c(C(F)(F)F)c3)cnc2c1
Standard InChI: InChI=1S/C20H13F3N4O5/c1-31-12-6-7-26-15(10-24-17(26)9-12)11-2-3-14(13(8-11)20(21,22)23)25-19(28)16-4-5-18(32-16)27(29)30/h2-10H,1H3,(H,25,28)
Standard InChI Key: NDRFSVVPXWMUGY-UHFFFAOYSA-N
Associated Targets(Human)
AGS (1999 Activities)
MGC-803 (6426 Activities)
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STAT3 Tchem Signal transducer and activator of transcription 3 (3313 Activities)
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Molecule Features
| 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 |
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: 446.34 | Molecular Weight (Monoisotopic): 446.0838 | AlogP: 4.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 111.91 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.06 | CX Basic pKa: 5.65 | CX LogP: 3.23 | CX LogD: 3.22 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.35 | Np Likeness Score: -1.75 |
References
| 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] |
Source
Source(1):