T0156   Click here for help

GtoPdb Ligand ID: 5275

Synonyms: T-0156
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 11
Topological polar surface area 136.78
Molecular weight 583.21
XLogP 3.63
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COC(=O)c1c(c2cc(OC)c(c(c2)OC)OC)c2ccnc(c2c(=O)n1Cc1ccnc(c1)C)OCc1ncccn1
Isomeric SMILES COC(=O)c1c(c2cc(OC)c(c(c2)OC)OC)c2ccnc(c2c(=O)n1Cc1ccnc(c1)C)OCc1ncccn1
InChI InChI=1S/C31H29N5O7/c1-18-13-19(7-11-32-18)16-36-27(31(38)42-5)25(20-14-22(39-2)28(41-4)23(15-20)40-3)21-8-12-35-29(26(21)30(36)37)43-17-24-33-9-6-10-34-24/h6-15H,16-17H2,1-5H3
InChI Key JEMJAABFSYOLAP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl 2-[(2-methylpyridin-4-yl)methyl]-1-oxo-8-(pyrimidin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydro-2,7-naphthyridine-3-carboxylate
Synonyms Click here for help
T-0156
Database Links Click here for help
CAS Registry No. 324572-93-2
ChEMBL Ligand CHEMBL1190161
GtoPdb PubChem SID 178101958
PubChem CID 5368
Search Google for chemical match using the InChIKey JEMJAABFSYOLAP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JEMJAABFSYOLAP
Search UniChem for chemical match using the InChIKey JEMJAABFSYOLAP-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JEMJAABFSYOLAP
Wikipedia T0156