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ID: ALA507122
Max Phase: Preclinical
Molecular Formula: C9H5BrN2O3
Molecular Weight: 269.05
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): NS-2028
Synonyms from Alternative Forms(1):
Canonical SMILES: O=c1onc2n1-c1cc(Br)ccc1OC2
Standard InChI: InChI=1S/C9H5BrN2O3/c10-5-1-2-7-6(3-5)12-8(4-14-7)11-15-9(12)13/h1-3H,4H2
Standard InChI Key: MUDRLQRJCGJJTB-UHFFFAOYSA-N
Associated Targets(Human)
Atrial natriuretic peptide receptor A 169 Activities
Prelamin-A/C 36751 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Bloom syndrome protein 4248 Activities
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Cellular tumor antigen p53 48468 Activities
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Cytochrome P450 3A4 53859 Activities
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M-phase phosphoprotein 8 656 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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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2D6 33882 Activities
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Vitamin D receptor 26531 Activities
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HERG 29587 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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PvdQ 215 Activities
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Molecule Features
| Natural Product: Yes | 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: 269.05 | Molecular Weight (Monoisotopic): 267.9484 | AlogP: 1.48 | #Rotatable Bonds: 0 |
| Polar Surface Area: 57.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.00 | CX LogD: 2.00 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.73 | Np Likeness Score: -0.89 |
References
| 1. Grice CA, Tays KL, Savall BM, Wei J, Butler CR, Axe FU, Bembenek SD, Fourie AM, Dunford PJ, Lundeen K, Coles F, Xue X, Riley JP, Williams KN, Karlsson L, Edwards JP.. (2008) Identification of a potent, selective, and orally active leukotriene a4 hydrolase inhibitor with anti-inflammatory activity., 51 (14): [PMID:18588282] [10.1021/jm701575k] |
| 2. Diamandis P, Wildenhain J, Clarke ID, Sacher AG, Graham J, Bellows DS, Ling EK, Ward RJ, Jamieson LG, Tyers M, Dirks PB.. (2007) Chemical genetics reveals a complex functional ground state of neural stem cells., 3 (5): [PMID:17417631] [10.1038/nchembio873] |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
| 5. PubChem BioAssay data set, |
| 6. PubChem BioAssay data set, |
| 7. PubChem BioAssay data set, |
| 8. Wagner S, Sommer R, Hinsberger S, Lu C, Hartmann RW, Empting M, Titz A.. (2016) Novel Strategies for the Treatment of Pseudomonas aeruginosa Infections., 59 (13): [PMID:26804741] [10.1021/acs.jmedchem.5b01698] |
Source
Source(2):