BAY607550   Click here for help

GtoPdb Ligand ID: 5147

Synonyms: BAY 60-7550 | BAY-607550
PDB Ligand
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 2
Rotatable bonds 10
Topological polar surface area 101.74
Molecular weight 476.24
XLogP 5.72
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(ccc1OC)Cc1nc(=O)c2n([nH]1)c(nc2C)C(C(O)C)CCCc1ccccc1
Isomeric SMILES COc1cc(ccc1OC)Cc1nc(=O)c2n([nH]1)c(nc2C)[C@H]([C@H](O)C)CCCc1ccccc1
InChI InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1
InChI Key MYTWFJKBZGMYCS-NQIIRXRSSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one
Synonyms Click here for help
BAY 60-7550 | BAY-607550
Database Links Click here for help
CAS Registry No. 439083-90-6
ChEMBL Ligand CHEMBL370962
GtoPdb PubChem SID 178101839
PubChem CID 25273570
RCSB PDB Ligand 19F
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