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ID: ALA1394008
Max Phase: Preclinical
Molecular Formula: C19H18F3N3O2S2
Molecular Weight: 441.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)NCCSC)sc3n2)cc1
Standard InChI: InChI=1S/C19H18F3N3O2S2/c1-27-11-5-3-10(4-6-11)13-9-12(19(20,21)22)14-15(23)16(29-18(14)25-13)17(26)24-7-8-28-2/h3-6,9H,7-8,23H2,1-2H3,(H,24,26)
Standard InChI Key: WETZRMDJVYBBJP-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Histone-lysine N-methyltransferase MLL 17327 Activities
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HeLa 62764 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Tumor susceptibility gene 101 protein 2874 Activities
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Eyes absent homolog 2 5884 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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Kelch-like ECH-associated protein 1 1736 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Ataxin-2 54410 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Salmon testes DNA 254 Activities
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ORF 73 309 Activities
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Plasmodium falciparum 966862 Activities
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mRNA interferase MazF 968 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: 441.50 | Molecular Weight (Monoisotopic): 441.0793 | AlogP: 4.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.57 | CX LogD: 4.57 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -1.84 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):