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ID: ALA1546005
Max Phase: Preclinical
Molecular Formula: C13H12N2O3S3
Molecular Weight: 340.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2cccnc2)SC(=S)N1C1CCS(=O)(=O)C1
Standard InChI: InChI=1S/C13H12N2O3S3/c16-12-11(6-9-2-1-4-14-7-9)20-13(19)15(12)10-3-5-21(17,18)8-10/h1-2,4,6-7,10H,3,5,8H2/b11-6-
Standard InChI Key: SPNNEPQLTTUSOV-WDZFZDKYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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NACHT, LRR and PYD domains-containing protein 1 41 Activities
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Cellular tumor antigen p53 48468 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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HepG2 196354 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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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Saccharomyces cerevisiae 19171 Activities
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Plasmodium falciparum 966862 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: 340.45 | Molecular Weight (Monoisotopic): 340.0010 | AlogP: 1.47 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.76 | CX LogP: 0.53 | CX LogD: 0.53 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.60 | Np Likeness Score: -2.47 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):