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ID: ALA1325203
Max Phase: Preclinical
Molecular Formula: C16H15BrN2O6S
Molecular Weight: 443.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc([N+](=O)[O-])cc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
Standard InChI: InChI=1S/C16H15BrN2O6S/c1-25-15-7-4-12(19(21)22)10-14(15)18-16(20)8-9-26(23,24)13-5-2-11(17)3-6-13/h2-7,10H,8-9H2,1H3,(H,18,20)
Standard InChI Key: PVWLWZXQPXYFNT-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
POLB Tchem DNA polymerase beta (23632 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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APAF1 Tchem Apoptotic protease-activating factor 1 (1188 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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GRK2 Tchem G-protein coupled receptor kinase 2 (1019 Activities)
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CTDSP1 Tchem Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (1031 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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HepG2 (196354 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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S100A4 Tchem Protein S100-A4 (87 Activities)
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CASP7 Tchem Caspase-7 (3146 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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CASP6 Tchem Caspase-6 (1213 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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Plasmodium falciparum (966862 Activities)
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Phosphoglycerate kinase, glycosomal (2184 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: 443.28 | Molecular Weight (Monoisotopic): 441.9834 | AlogP: 3.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 115.61 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.90 | CX Basic pKa: | CX LogP: 2.67 | CX LogD: 2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -1.96 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):