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ID: ALA3199120
Max Phase: Preclinical
Molecular Formula: C11H11N3S2
Molecular Weight: 249.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSC(=S)N/N=C/c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C11H11N3S2/c1-16-11(15)14-13-7-8-6-12-10-5-3-2-4-9(8)10/h2-7,12H,1H3,(H,14,15)/b13-7+
Standard InChI Key: MQILUGFUDMJLIX-NTUHNPAUSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Trace amine-associated receptor 1 1397 Activities
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TAR DNA-binding protein 43 40113 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Cystathionine gamma-lyase 128 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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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: 249.36 | Molecular Weight (Monoisotopic): 249.0394 | AlogP: 2.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.18 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.04 | CX Basic pKa: 2.42 | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.49 | Np Likeness Score: -1.31 |
References
| 1. PubChem BioAssay data set, |
| 2. Bhattacharjee A, Sinha A, Ratia K, Yin L, Delgado-Rivera L, Petukhov PA, Thatcher GRJ, Wardrop DJ.. (2017) 2-Arylidene Hydrazinecarbodithioates as Potent, Selective Inhibitors of Cystathionine γ-Lyase (CSE)., 8 (12): [PMID:29259741] [10.1021/acsmedchemlett.7b00313] |
Source
Source(2):