compound 11d [DOI: 10.1039/c0md00194e]   Click here for help

GtoPdb Ligand ID: 8197

Compound class: Synthetic organic
Comment: Compound 11d is an analogue assessed in a medicinal chemistry study to identify novel inhibitors of Rho kinase 2 (ROCK2) [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 3
Rotatable bonds 9
Topological polar surface area 105.7
Molecular weight 423.18
XLogP 2.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCCOc1cc(ccc1NC(=O)C1COc2c(C1)cc(cc2)OC)c1c[nH]nc1
Isomeric SMILES OCCCOc1cc(ccc1NC(=O)[C@@H]1COc2c(C1)cc(cc2)OC)c1c[nH]nc1
InChI InChI=1S/C23H25N3O5/c1-29-19-4-6-21-16(10-19)9-17(14-31-21)23(28)26-20-5-3-15(18-12-24-25-13-18)11-22(20)30-8-2-7-27/h3-6,10-13,17,27H,2,7-9,14H2,1H3,(H,24,25)(H,26,28)/t17-/m0/s1
InChI Key YHIPVWFQESXDIE-KRWDZBQOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S)-N-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
Database Links Click here for help
ChEMBL Ligand CHEMBL3221815
GtoPdb PubChem SID 249565877
PubChem CID 90668081
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