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ID: ALA1589389
Max Phase: Preclinical
Molecular Formula: C21H22FN3O3S
Molecular Weight: 415.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2CCc2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C21H22FN3O3S/c1-24-20(27)18(13-19(26)23-16-7-9-17(28-2)10-8-16)25(21(24)29)12-11-14-3-5-15(22)6-4-14/h3-10,18H,11-13H2,1-2H3,(H,23,26)
Standard InChI Key: RAIRKSGSALWDBZ-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Microtubule-associated protein tau 95507 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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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 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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TAR DNA-binding protein 43 40113 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Methionyl-tRNA synthetase, putative 498 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
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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: 415.49 | Molecular Weight (Monoisotopic): 415.1366 | AlogP: 2.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.30 | CX Basic pKa: | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -1.39 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):