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ID: ALA1305916
Max Phase: Preclinical
Molecular Formula: C17H18ClNO3S
Molecular Weight: 351.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NS(=O)(=O)c2ccccc2Cl)c2c1CC(C)(C)O2
Standard InChI: InChI=1S/C17H18ClNO3S/c1-11-8-9-14(16-12(11)10-17(2,3)22-16)19-23(20,21)15-7-5-4-6-13(15)18/h4-9,19H,10H2,1-3H3
Standard InChI Key: QZPHHVQHIHSOTN-UHFFFAOYSA-N
Associated Targets(Human)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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G6PD Tchem Glucose-6-phosphate 1-dehydrogenase (778 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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G6PD-6PGL Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (1761 Activities)
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Plasmodium falciparum (966862 Activities)
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vpr Aberrant vpr protein (14595 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: 351.86 | Molecular Weight (Monoisotopic): 351.0696 | AlogP: 4.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.59 | CX Basic pKa: | CX LogP: 4.16 | CX LogD: 3.53 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.90 | Np Likeness Score: -1.21 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):