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ID: ALA3207839
Max Phase: Preclinical
Molecular Formula: C17H16N2O3S
Molecular Weight: 328.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)/N=c2\sc3ccccc3n2C)cc1OC
Standard InChI: InChI=1S/C17H16N2O3S/c1-19-12-6-4-5-7-15(12)23-17(19)18-16(20)11-8-9-13(21-2)14(10-11)22-3/h4-10H,1-3H3/b18-17-
Standard InChI Key: NGGPXBKSMWABFK-ZCXUNETKSA-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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microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 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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Niemann-Pick C1 protein 18985 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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DNA polymerase iota 116820 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 328.39 | Molecular Weight (Monoisotopic): 328.0882 | AlogP: 3.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -1.75 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):