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ID: ALA2006441
Max Phase: Preclinical
Molecular Formula: C20H14Cl2F3N3O2S
Molecular Weight: 488.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccccc2Cl)c1SCc1ccccc1Cl
Standard InChI: InChI=1S/C20H14Cl2F3N3O2S/c1-28-18(31-11-12-6-2-4-8-15(12)21)14(17(27-28)20(23,24)25)10-26-30-19(29)13-7-3-5-9-16(13)22/h2-10H,11H2,1H3/b26-10+
Standard InChI Key: OQOHQEKEDCTRRA-NSKAYECMSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
ATP-dependent DNA helicase Q1 5575 Activities
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Huntingtin 19182 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone acetyltransferase GCN5 14285 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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78 kDa glucose-regulated protein 3319 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Prion protein 409 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: 488.32 | Molecular Weight (Monoisotopic): 487.0136 | AlogP: 6.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 56.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.13 | CX LogD: 7.13 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.18 | Np Likeness Score: -1.52 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):