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ID: ALA3189834
Max Phase: Preclinical
Molecular Formula: C19H15ClN4O3S
Molecular Weight: 414.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1ccccn1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
Standard InChI: InChI=1S/C19H15ClN4O3S/c20-17-9-1-2-10-18(17)24-28(26,27)16-8-5-6-14(12-16)19(25)23-22-13-15-7-3-4-11-21-15/h1-13,24H,(H,23,25)/b22-13+
Standard InChI Key: YZFJDSWCMPWWSG-LPYMAVHISA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
GAPDH Tchem Glyceraldehyde-3-phosphate dehydrogenase liver (1284 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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clpP ATP-dependent Clp protease proteolytic subunit (20705 Activities)
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Molecule Features
| 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 |
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: 414.87 | Molecular Weight (Monoisotopic): 414.0553 | AlogP: 3.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.73 | CX Basic pKa: 3.04 | CX LogP: 3.51 | CX LogD: 3.49 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -2.46 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):