compound 25e [PMID: 25875054]   Click here for help

GtoPdb Ligand ID: 9443

Synonyms: (5-Bromo-1-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl){6-[(dimethylamino)methyl]-(+)-4-methyl-3,4-dihydroisoquinolin-2(1H)-yl}methanone
Compound class: Synthetic organic
Comment: For the original publication reporting the design and development of the series of pyrrolo[2,3-c]pyridines as QRFP receptor small molecule antagonists, including compound 25e, see [1].
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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 4
Topological polar surface area 41.37
Molecular weight 440.12
XLogP 3.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN(Cc1ccc2c(c1)C(C)CN(C2)C(=O)c1cc2c(n1C)cnc(c2)Br)C
Isomeric SMILES CN(Cc1ccc2c(c1)C(C)CN(C2)C(=O)c1cc2c(n1C)cnc(c2)Br)C
InChI InChI=1S/C22H25BrN4O/c1-14-11-27(13-16-6-5-15(7-18(14)16)12-25(2)3)22(28)19-8-17-9-21(23)24-10-20(17)26(19)4/h5-10,14H,11-13H2,1-4H3
InChI Key BSGIKRCNMBTGEB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5-Bromo-1-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl){6-[(dimethylamino)methyl]-(+)-4-methyl-3,4-dihydroisoquinolin-2(1H)-yl}methanone
Synonyms Click here for help
(5-Bromo-1-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl){6-[(dimethylamino)methyl]-(+)-4-methyl-3,4-dihydroisoquinolin-2(1H)-yl}methanone
Database Links Click here for help
BindingDB Ligand 50045838
ChEMBL Ligand CHEMBL3314358
GtoPdb PubChem SID 329968383
PubChem CID 78210300
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