OD36   

GtoPdb Ligand ID: 10406

Compound class: Synthetic organic
Comment: OD36-induced inhibition of RIPK2 produces anti-inflammatory activity in animal models of inflammatory bowel conditions [1].
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 60.68
Molecular weight 330.09
XLogP 3.19
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Clc1cc2OCCOCCNc3nc4c(c(c1)c2)cnn4cc3
Isomeric SMILES Clc1cc2OCCOCCNc3nc4c(c(c1)c2)cnn4cc3
InChI InChI=1S/C16H15ClN4O2/c17-12-7-11-8-13(9-12)23-6-5-22-4-2-18-15-1-3-21-16(20-15)14(11)10-19-21/h1,3,7-10H,2,4-6H2,(H,18,20)
InChI Key KTSDBMVHAKWDRK-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-chloro-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
Database Links
GtoPdb PubChem SID 385612168
PubChem CID 135567262
RCSB PDB Ligand B4E
Search Google for chemical match using the InChIKey KTSDBMVHAKWDRK-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KTSDBMVHAKWDRK
Search UniChem for chemical match using the InChIKey KTSDBMVHAKWDRK-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone KTSDBMVHAKWDRK