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ID: ALA1990685
Max Phase: Preclinical
Molecular Formula: C13H10ClN7O2S
Molecular Weight: 363.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2nnc(S)n2/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)[nH]n1
Standard InChI: InChI=1S/C13H10ClN7O2S/c1-7-4-10(17-16-7)12-18-19-13(24)20(12)15-6-8-2-3-9(14)11(5-8)21(22)23/h2-6H,1H3,(H,16,17)(H,19,24)/b15-6+
Standard InChI Key: VDCKSZZWECWFSY-GIDUJCDVSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Huntingtin 19182 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Lysine-specific demethylase 4A 52245 Activities
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FAD-linked sulfhydryl oxidase ALR 1466 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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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Putative uncharacterized protein 6616 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: 363.79 | Molecular Weight (Monoisotopic): 363.0305 | AlogP: 2.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 114.89 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.88 | CX Basic pKa: 2.70 | CX LogP: 2.07 | CX LogD: 1.48 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.32 | Np Likeness Score: -2.71 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):