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ID: ALA1525419
Max Phase: Preclinical
Molecular Formula: C19H12ClF3N4O2S
Molecular Weight: 452.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1coc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2C#N)n1
Standard InChI: InChI=1S/C19H12ClF3N4O2S/c1-10-8-29-18(25-10)27-16(28)9-30-17-13(7-24)14(19(21,22)23)6-15(26-17)11-2-4-12(20)5-3-11/h2-6,8H,9H2,1H3,(H,25,27,28)
Standard InChI Key: YLFDFLSUQXOFSR-UHFFFAOYSA-N
Associated Targets(Human)
Survival motor neuron protein 34246 Activities
15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Neuropeptide S receptor 15785 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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HepG2 196354 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Trace amine-associated receptor 1 1397 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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Associated Targets(non-human)
Cruzipain 33337 Activities
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Heat shock factor protein 1 5445 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: 452.85 | Molecular Weight (Monoisotopic): 452.0322 | AlogP: 5.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.81 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.69 | CX Basic pKa: | CX LogP: 4.71 | CX LogD: 4.54 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -2.05 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):