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ID: ALA1716038
Max Phase: Preclinical
Molecular Formula: C22H21F2N3O4S
Molecular Weight: 461.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCC(C)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(OC(F)F)cc1
Standard InChI: InChI=1S/C22H21F2N3O4S/c1-13(10-29-2)27-18(14-3-8-19-17(9-14)26-20(28)11-30-19)12-32-22(27)25-15-4-6-16(7-5-15)31-21(23)24/h3-9,12-13,21H,10-11H2,1-2H3,(H,26,28)/b25-22-
Standard InChI Key: ATGVBFOSNBQTJV-LVWGJNHUSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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Survival motor neuron protein 34246 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Neuropeptide S receptor 15785 Activities
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Lysine-specific demethylase 4A 52245 Activities
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C-C chemokine receptor type 6 388 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 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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Flap endonuclease 1 12055 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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Breast cancer type 1 susceptibility protein 15908 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 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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Galanin receptor 3 273 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Eyes absent homolog 2 5884 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Inositol monophosphatase 1 16203 Activities
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Beta-lactamase AmpC 62480 Activities
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Beta-galactosidase 1278 Activities
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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: 461.49 | Molecular Weight (Monoisotopic): 461.1221 | AlogP: 4.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 74.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.54 | CX Basic pKa: 4.02 | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.56 | Np Likeness Score: -1.63 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):