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ID: ALA1403337
Max Phase: Preclinical
Molecular Formula: C10H7Cl2NS
Molecular Weight: 244.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: ClCc1csc(-c2ccccc2Cl)n1
Standard InChI: InChI=1S/C10H7Cl2NS/c11-5-7-6-14-10(13-7)8-3-1-2-4-9(8)12/h1-4,6H,5H2
Standard InChI Key: SORQUIQQZNHWIP-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
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Chromobox protein homolog 1 92434 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Ferritin light chain 43324 Activities
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Beta-lactamase AmpC 62480 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: 244.15 | Molecular Weight (Monoisotopic): 242.9676 | AlogP: 4.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 12.89 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.70 | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.72 | Np Likeness Score: -2.11 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):