Lck inhibitor   

GtoPdb Ligand ID: 6003

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 65.96
Molecular weight 370.18
XLogP 5.42
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Nc1ncnc2c1c(cn2C1CCCC1)c1ccc(cc1)Oc1ccccc1
Isomeric SMILES Nc1ncnc2c1c(cn2C1CCCC1)c1ccc(cc1)Oc1ccccc1
InChI InChI=1S/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26)
InChI Key FMETVQKSDIOGPX-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
7-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Database Links
CAS Registry No. 213743-31-8
ChEMBL Ligand CHEMBL47940
GtoPdb PubChem SID 178102625
PubChem CID 6603792
RCSB PDB Ligand B43
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