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ID: ALA1712297
Max Phase: Preclinical
Molecular Formula: C12H11BrN2O5
Molecular Weight: 343.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)NO
Standard InChI: InChI=1S/C12H11BrN2O5/c13-7-1-2-9-8(5-7)12(19-3-4-20-12)11(17)15(9)6-10(16)14-18/h1-2,5,18H,3-4,6H2,(H,14,16)
Standard InChI Key: DDNUPCQCTVYXNK-UHFFFAOYSA-N
Associated Targets(Human)
ATXN2 Tbio Ataxin-2 (54410 Activities)
A549 (127892 Activities)
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PC-3 (62116 Activities)
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SK-OV-3 (52876 Activities)
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K562 (73714 Activities)
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NB-4 (999 Activities)
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HL-60 (67320 Activities)
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HeLa (62764 Activities)
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HCT-116 (91556 Activities)
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MCF7 (126967 Activities)
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MDA-MB-231 (73002 Activities)
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ANPEP Tchem Aminopeptidase N (863 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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HDAC1 Tclin Histone deacetylase 1/3/5/8 (49 Activities)
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Associated Targets(non-human)
NIH3T3 (5395 Activities)
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ANPEP Aminopeptidase N (1645 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: 343.13 | Molecular Weight (Monoisotopic): 341.9851 | AlogP: 0.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 88.10 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.75 | CX Basic pKa: | CX LogP: 0.73 | CX LogD: 0.72 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.60 | Np Likeness Score: -0.84 |
References
| 1. PubChem BioAssay data set, |
| 2. Feng J, Jin K, Zhu H, Zhang X, Zhang L, Liu J, Xu W.. (2012) A novel aminopeptidase N inhibitor developed by virtual screening approach., 22 (18): [PMID:22901392] [10.1016/j.bmcl.2012.07.086] |
| 3. Jin K, Zhang X, Ma C, Xu Y, Yuan Y, Xu W.. (2013) Novel indoline-2,3-dione derivatives as inhibitors of aminopeptidase N (APN)., 21 (9): [PMID:23510562] [10.1016/j.bmc.2012.06.024] |
Source
Source(2):