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ID: ALA5277705
Max Phase: Preclinical
Molecular Formula: C19H14N4O4
Molecular Weight: 362.35
Associated Items:
Representations
Canonical SMILES: Cc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)ccc1-c1cnc2ccccn12
Standard InChI: InChI=1S/C19H14N4O4/c1-12-10-13(21-19(24)16-7-8-18(27-16)23(25)26)5-6-14(12)15-11-20-17-4-2-3-9-22(15)17/h2-11H,1H3,(H,21,24)
Standard InChI Key: PYENIHHAVJPGLP-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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STAT1 Tchem Signal transducer and activator of transcription 1-alpha/beta (808 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: 362.35 | Molecular Weight (Monoisotopic): 362.1015 | AlogP: 4.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.68 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.73 | CX Basic pKa: 5.98 | CX LogP: 3.02 | CX LogD: 3.01 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.44 | Np Likeness Score: -2.24 |
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):