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ID: ALA1570378
Max Phase: Preclinical
Molecular Formula: C9H8BrN3OS
Molecular Weight: 286.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(S)nnc1-c1cc(Br)ccc1O
Standard InChI: InChI=1S/C9H8BrN3OS/c1-13-8(11-12-9(13)15)6-4-5(10)2-3-7(6)14/h2-4,14H,1H3,(H,12,15)
Standard InChI Key: SLYDYXWQQJZQFZ-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Thyroid stimulating hormone receptor 29986 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Lysine-specific demethylase 4A 52245 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Flap endonuclease 1 12055 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Beta-lactamase AmpC 62480 Activities
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Streptokinase A 5805 Activities
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Putative uncharacterized protein 6616 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: 286.15 | Molecular Weight (Monoisotopic): 284.9571 | AlogP: 2.24 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.18 | CX Basic pKa: 1.26 | CX LogP: 2.39 | CX LogD: 1.95 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.79 | Np Likeness Score: -1.43 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):