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ID: ALA1613237
Max Phase: Preclinical
Molecular Formula: C22H24FN3O3S
Molecular Weight: 429.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCc2ccc(F)cc2)C1=S
Standard InChI: InChI=1S/C22H24FN3O3S/c1-3-25-21(28)19(14-20(27)24-17-8-10-18(29-2)11-9-17)26(22(25)30)13-12-15-4-6-16(23)7-5-15/h4-11,19H,3,12-14H2,1-2H3,(H,24,27)
Standard InChI Key: DFAOJYNQKANGRY-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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microRNA 21 64692 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 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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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 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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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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
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Properties
| Molecular Weight: 429.52 | Molecular Weight (Monoisotopic): 429.1522 | AlogP: 3.22 | #Rotatable Bonds: 8 |
| 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: 13.29 | CX Basic pKa: | CX LogP: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -1.53 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):