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ID: ALA1369070
Max Phase: Preclinical
Molecular Formula: C12H12ClNO2S2
Molecular Weight: 301.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NCCc1ccc(Cl)cc1)c1cccs1
Standard InChI: InChI=1S/C12H12ClNO2S2/c13-11-5-3-10(4-6-11)7-8-14-18(15,16)12-2-1-9-17-12/h1-6,9,14H,7-8H2
Standard InChI Key: NZNVXYXNELFNNC-UHFFFAOYSA-N
Associated Targets(Human)
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
POLI Tchem DNA polymerase iota (116820 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 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)
NS1 Nonstructural protein 1 (33327 Activities)
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FTL Ferritin light chain (43324 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
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Properties
| Molecular Weight: 301.82 | Molecular Weight (Monoisotopic): 300.9998 | AlogP: 2.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.80 | CX Basic pKa: | CX LogP: 3.37 | CX LogD: 3.35 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.92 | Np Likeness Score: -2.27 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):