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ID: ALA1323722
Max Phase: Preclinical
Molecular Formula: C21H18BrFN2O3S
Molecular Weight: 477.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(Br)cc2)ccc1F
Standard InChI: InChI=1S/C21H18BrFN2O3S/c1-2-25(18-6-4-3-5-7-18)29(27,28)20-14-15(8-13-19(20)23)21(26)24-17-11-9-16(22)10-12-17/h3-14H,2H2,1H3,(H,24,26)
Standard InChI Key: VSNCBYWRUMCMMO-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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Cellular tumor antigen p53 48468 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Serine/threonine-protein kinase mTOR 13850 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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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Nuclear receptor coactivator 3 240 Activities
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Nuclear receptor coactivator 1 241 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 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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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Ferritin light chain 43324 Activities
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Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 Activities
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Alpha trans-inducing protein (VP16) 945 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 477.36 | Molecular Weight (Monoisotopic): 476.0206 | AlogP: 5.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.72 | CX Basic pKa: | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -2.18 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(1):