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ID: ALA1511796
Max Phase: Preclinical
Molecular Formula: C16H17ClN2S2
Molecular Weight: 336.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C(NCCSCc1ccc(Cl)cc1)Nc1ccccc1
Standard InChI: InChI=1S/C16H17ClN2S2/c17-14-8-6-13(7-9-14)12-21-11-10-18-16(20)19-15-4-2-1-3-5-15/h1-9H,10-12H2,(H2,18,19,20)
Standard InChI Key: WANGGFFCJVYDSE-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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Microtubule-associated protein tau 95507 Activities
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Arachidonate 12-lipoxygenase 3262 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Glucagon-like peptide 1 receptor 111429 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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TAR DNA-binding protein 43 40113 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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Nonstructural protein 1 33327 Activities
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Mitochondrial import inner membrane translocase subunit TIM10 1435 Activities
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Plasmodium falciparum 966862 Activities
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Methionyl-tRNA synthetase, putative 498 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
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Mechanisms of Action
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Properties
| Molecular Weight: 336.91 | Molecular Weight (Monoisotopic): 336.0522 | AlogP: 4.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 24.06 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.49 | CX Basic pKa: | CX LogP: 5.01 | CX LogD: 5.01 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.60 | Np Likeness Score: -2.16 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):