SR8185   

GtoPdb Ligand ID: 9578

Synonyms: SR-8185
Compound class: Synthetic organic
Comment: SR8185 is a dual TBK1/IKK-ε inhibitor [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 97.18
Molecular weight 453.23
XLogP 3.8
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES N#Cc1cc(ccc1N1CCCC1)c1ccnc(n1)Nc1cccc(c1)NC(=O)N1CCCC1
Isomeric SMILES N#Cc1cc(ccc1N1CCCC1)c1ccnc(n1)Nc1cccc(c1)NC(=O)N1CCCC1
InChI InChI=1S/C26H27N7O/c27-18-20-16-19(8-9-24(20)32-12-1-2-13-32)23-10-11-28-25(31-23)29-21-6-5-7-22(17-21)30-26(34)33-14-3-4-15-33/h5-11,16-17H,1-4,12-15H2,(H,30,34)(H,28,29,31)
InChI Key MQAQKNLCUSPSAF-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
Synonyms
SR-8185
Database Links
GtoPdb PubChem SID 336446964
PubChem CID 56646418
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