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ID: ALA1425271
Max Phase: Preclinical
Molecular Formula: C13H17NOS2
Molecular Weight: 267.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=S)SCC(=O)c1ccccc1
Standard InChI: InChI=1S/C13H17NOS2/c1-3-14(4-2)13(16)17-10-12(15)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
Standard InChI Key: XIBBFKWJHMAUNO-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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HepG2 (196354 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 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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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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Associated Targets(non-human)
FTL Ferritin light chain (43324 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Plasmodium falciparum (966862 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: 267.42 | Molecular Weight (Monoisotopic): 267.0752 | AlogP: 3.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.00 | CX Basic pKa: | CX LogP: 3.32 | CX LogD: 3.32 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.60 | Np Likeness Score: -1.40 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):