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ID: ALA3209698
Max Phase: Preclinical
Molecular Formula: C16H11ClN2O2S2
Molecular Weight: 362.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cccc(OC)c21
Standard InChI: InChI=1S/C16H11ClN2O2S2/c1-3-9-19-14-10(21-2)5-4-6-11(14)23-16(19)18-15(20)12-7-8-13(17)22-12/h1,4-8H,9H2,2H3/b18-16-
Standard InChI Key: QLSLKIKHHYNILC-VLGSPTGOSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Ras-related protein Rab-9A 22488 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Ataxin-2 54410 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 362.86 | Molecular Weight (Monoisotopic): 361.9950 | AlogP: 3.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.59 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -2.42 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):