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ID: ALA1507239
Max Phase: Preclinical
Molecular Formula: C20H13ClF3N3O3S
Molecular Weight: 467.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnn1S(=O)(=O)c1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C20H13ClF3N3O3S/c1-12-18(19(26-30-12)13-5-7-15(21)8-6-13)17-9-10-25-27(17)31(28,29)16-4-2-3-14(11-16)20(22,23)24/h2-11H,1H3
Standard InChI Key: ZCLRURYPTHHLMY-UHFFFAOYSA-N
Associated Targets(Human)
MCOLN3 protein 319 Activities
Microtubule-associated protein tau 95507 Activities
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Neuropeptide S receptor 15785 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Chromobox protein homolog 1 92434 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Ion channel NompC 277 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: 467.86 | Molecular Weight (Monoisotopic): 467.0318 | AlogP: 5.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.99 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.35 | CX LogP: 4.85 | CX LogD: 4.85 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -1.84 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):