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ID: ALA1428684
Max Phase: Preclinical
Molecular Formula: C15H15ClN2O6S
Molecular Weight: 296.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1sc(Nc2ccccc2Cl)nc1C.O=C(O)C(=O)O
Standard InChI: InChI=1S/C13H13ClN2O2S.C2H2O4/c1-3-18-12(17)11-8(2)15-13(19-11)16-10-7-5-4-6-9(10)14;3-1(4)2(5)6/h4-7H,3H2,1-2H3,(H,15,16);(H,3,4)(H,5,6)
Standard InChI Key: PKPFLRGUVQYXLB-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Microtubule-associated protein tau 95507 Activities
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H4 3266 Activities
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Niemann-Pick C1 protein 18985 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Sentrin-specific protease 8 1687 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Sentrin-specific protease 7 1073 Activities
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Sentrin-specific protease 6 1074 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Chromobox protein homolog 1 92434 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Caspase-3 3632 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 296.78 | Molecular Weight (Monoisotopic): 296.0386 | AlogP: 4.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.66 | CX Basic pKa: 0.12 | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.87 | Np Likeness Score: -2.32 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):