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ID: ALA1604614
Max Phase: Preclinical
Molecular Formula: C13H9BrN2O2S
Molecular Weight: 337.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Brc1ccc(CSc2nnc(-c3ccco3)o2)cc1
Standard InChI: InChI=1S/C13H9BrN2O2S/c14-10-5-3-9(4-6-10)8-19-13-16-15-12(18-13)11-2-1-7-17-11/h1-7H,8H2
Standard InChI Key: QNHLKXTUAQINRC-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
SMN1 Tchem Survival motor neuron protein (34246 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 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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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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hsp-16.2 Heat shock protein Hsp-16.2 (213 Activities)
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skn-1 Protein skinhead-1 (1832 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: 337.20 | Molecular Weight (Monoisotopic): 335.9568 | AlogP: 4.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.66 | Np Likeness Score: -2.40 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):