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ID: ALA1353338
Max Phase: Preclinical
Molecular Formula: C19H17N3O3S
Molecular Weight: 367.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(-c3ccccc3)cc(SCC(=O)NC(N)=O)nc2c1
Standard InChI: InChI=1S/C19H17N3O3S/c1-25-13-7-8-14-15(12-5-3-2-4-6-12)10-18(21-16(14)9-13)26-11-17(23)22-19(20)24/h2-10H,11H2,1H3,(H3,20,22,23,24)
Standard InChI Key: BIZWWWLZQSQWQI-UHFFFAOYSA-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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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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Neuropeptide S receptor 15785 Activities
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Relaxin receptor 1 6345 Activities
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Insulin-degrading enzyme 806 Activities
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HEK293 82097 Activities
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Geminin 128009 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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Parathyroid hormone receptor 47172 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 367.43 | Molecular Weight (Monoisotopic): 367.0991 | AlogP: 3.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 94.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.68 | CX Basic pKa: 3.22 | CX LogP: 2.86 | CX LogD: 2.86 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -1.23 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):