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ID: ALA1586267
Max Phase: Preclinical
Molecular Formula: C14H14BrNO4S
Molecular Weight: 372.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCc1ccco1
Standard InChI: InChI=1S/C14H14BrNO4S/c15-11-3-5-13(6-4-11)21(18,19)9-7-14(17)16-10-12-2-1-8-20-12/h1-6,8H,7,9-10H2,(H,16,17)
Standard InChI Key: SYXJJFGYUDWBDT-UHFFFAOYSA-N
Associated Targets(Human)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
CACNA1B Tclin Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 (925 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 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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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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Associated Targets(non-human)
Saccharomyces cerevisiae (19171 Activities)
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pfk 6-phospho-1-fructokinase (7870 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Plasmodium falciparum (966862 Activities)
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Phosphoglycerate kinase, glycosomal (2184 Activities)
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PGKC Phosphoglycerate kinase (480 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: 372.24 | Molecular Weight (Monoisotopic): 370.9827 | AlogP: 2.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.38 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.40 | CX Basic pKa: | CX LogP: 1.65 | CX LogD: 1.65 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.85 | Np Likeness Score: -2.04 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):