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ID: ALA1528753
Max Phase: Preclinical
Molecular Formula: C16H17ClN2O2S
Molecular Weight: 336.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)cc(SCC(=O)N2CCCC2)c2ccc(Cl)cc21
Standard InChI: InChI=1S/C16H17ClN2O2S/c1-18-13-8-11(17)4-5-12(13)14(9-15(18)20)22-10-16(21)19-6-2-3-7-19/h4-5,8-9H,2-3,6-7,10H2,1H3
Standard InChI Key: SXTVEGBRIJLNPN-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Neuropeptide S receptor 15785 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 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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HepG2 196354 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 336.84 | Molecular Weight (Monoisotopic): 336.0699 | AlogP: 2.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.31 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -1.62 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):