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ID: ALA4861762
Max Phase: Preclinical
Molecular Formula: C23H17N3O3S
Molecular Weight: 415.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Cc1c(-c2ccccc2)nc2ccccn12)Nc1ccc2c(c1)S(=O)(=O)C=C2
Standard InChI: InChI=1S/C23H17N3O3S/c27-22(24-18-10-9-16-11-13-30(28,29)20(16)14-18)15-19-23(17-6-2-1-3-7-17)25-21-8-4-5-12-26(19)21/h1-14H,15H2,(H,24,27)
Standard InChI Key: LFGXQZDCQZGRCT-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-231 (73002 Activities)
MGC-803 (6426 Activities)
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A549 (127892 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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STAT5A Tchem Signal transducer and activator of transcription 5A (227 Activities)
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HCC70 (557 Activities)
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MDA-MB-468 (9477 Activities)
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MCF7 (126967 Activities)
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AGS (1999 Activities)
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Associated Targets(non-human)
H9c2 (3506 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 415.47 | Molecular Weight (Monoisotopic): 415.0991 | AlogP: 3.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.45 | CX Basic pKa: 5.09 | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -1.61 |
References
| 1. Huang Q, Zhong Y, Li B, Ouyang S, Deng L, Mo J, Shi S, Lv N, Wu R, Liu P, Hu W, Zhang X, Wang Y.. (2021) Structure-based discovery of potent and selective small-molecule inhibitors targeting signal transducer and activator of transcription 3 (STAT3)., 221 [PMID:34000483] [10.1016/j.ejmech.2021.113525] |
| 2. 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):