SRA880   Click here for help

GtoPdb Ligand ID: 2030

Synonyms: NVP-SRA880 | obelin
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 79.16
Molecular weight 464.24
XLogP 3.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cccc2c1CC1CC(CN(C1C2)C)C(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
Isomeric SMILES COc1cccc2c1C[C@H]1C[C@H](CN([C@@H]1C2)C)C(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
InChI InChI=1S/C26H32N4O4/c1-27-17-20(14-19-15-23-18(16-24(19)27)4-3-5-25(23)34-2)26(31)29-12-10-28(11-13-29)21-6-8-22(9-7-21)30(32)33/h3-9,19-20,24H,10-17H2,1-2H3/t19-,20-,24-/m1/s1
InChI Key INULNSAIIZKOQE-YOSAUDMPSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
Synonyms Click here for help
NVP-SRA880 | obelin
Database Links Click here for help
ChEMBL Ligand CHEMBL251541
GtoPdb PubChem SID 135651084
PubChem CID 5311377
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