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ID: ALA1562570
Max Phase: Preclinical
Molecular Formula: C14H18N4O2S2
Molecular Weight: 338.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(NC(=O)Nc2nc(SC(C)(C)C)ns2)c1
Standard InChI: InChI=1S/C14H18N4O2S2/c1-14(2,3)21-13-17-12(22-18-13)16-11(19)15-9-6-5-7-10(8-9)20-4/h5-8H,1-4H3,(H2,15,16,17,18,19)
Standard InChI Key: MPCYMWBLAGJBNJ-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 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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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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Associated Targets(non-human)
Streptococcus (3973 Activities)
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Streptococcus sp. 'group A' (3417 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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FTL Ferritin light chain (43324 Activities)
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ska Streptokinase A (5805 Activities)
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Plasmodium falciparum (966862 Activities)
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Vero (26788 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: 338.46 | Molecular Weight (Monoisotopic): 338.0871 | AlogP: 4.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.14 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.34 | CX Basic pKa: | CX LogP: 4.05 | CX LogD: 3.15 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: -2.02 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):