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ID: ALA1995706
Max Phase: Preclinical
Molecular Formula: C21H17BrN4O7S
Molecular Weight: 549.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Br)cc1/C=N/Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C21H17BrN4O7S/c1-33-20-9-6-14(22)10-13(20)12-23-24-18-8-7-15(11-19(18)26(29)30)34(31,32)25-17-5-3-2-4-16(17)21(27)28/h2-12,24-25H,1H3,(H,27,28)/b23-12+
Standard InChI Key: MHOUGAWLXXEEIN-FSJBWODESA-N
Associated Targets(Human)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
VDR Tclin Vitamin D receptor (26531 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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GMNN Tbio Geminin (128009 Activities)
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SUMO1 Tbio Small ubiquitin-related modifier 1 (633 Activities)
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SUMO2 Tbio Small ubiquitin-related modifier 2 (88 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Phosphoglycerate kinase, glycosomal (2184 Activities)
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clpP ATP-dependent Clp protease proteolytic subunit (20705 Activities)
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nadD Probable nicotinate-nucleotide adenylyltransferase (504 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: 549.36 | Molecular Weight (Monoisotopic): 548.0001 | AlogP: 4.31 | #Rotatable Bonds: 9 |
| Polar Surface Area: 160.23 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.08 | CX Basic pKa: 3.01 | CX LogP: 4.82 | CX LogD: 1.92 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.20 | Np Likeness Score: -1.76 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):