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ID: ALA1331061
Max Phase: Preclinical
Molecular Formula: C23H14ClF3N2O3
Molecular Weight: 458.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COC(=O)c1c2ccccc2cc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl
Standard InChI: InChI=1S/C23H14ClF3N2O3/c24-18-10-15(23(25,26)27)11-28-21(18)29-19(30)12-32-22(31)20-16-7-3-1-5-13(16)9-14-6-2-4-8-17(14)20/h1-11H,12H2,(H,28,29,30)
Standard InChI Key: VXYMRKYTZIUXAG-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Benomyl/methotrexate resistance protein 37 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: 458.82 | Molecular Weight (Monoisotopic): 458.0645 | AlogP: 5.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.17 | CX Basic pKa: 1.28 | CX LogP: 5.73 | CX LogD: 5.73 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: -1.42 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):