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ID: ALA1575283
Max Phase: Preclinical
Molecular Formula: C16H17ClN2O3S
Molecular Weight: 352.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1sc(NC(=O)CCCOc2ccc(Cl)cc2)nc1C
Standard InChI: InChI=1S/C16H17ClN2O3S/c1-10-15(11(2)20)23-16(18-10)19-14(21)4-3-9-22-13-7-5-12(17)6-8-13/h5-8H,3-4,9H2,1-2H3,(H,18,19,21)
Standard InChI Key: RYBDMEPCUYFZAI-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 239 Activities
Photoreceptor-specific nuclear receptor 502 Activities
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Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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DNA polymerase beta 23632 Activities
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Relaxin receptor 1 6345 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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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Geminin 128009 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Thioredoxin reductase 1, cytoplasmic 45279 Activities
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T-complex protein 1 subunit beta 5007 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: 352.84 | Molecular Weight (Monoisotopic): 352.0648 | AlogP: 4.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 68.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.89 | CX Basic pKa: | CX LogP: 3.02 | CX LogD: 2.91 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -2.00 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):