MRS1220   Click here for help

GtoPdb Ligand ID: 448

Synonyms: MRS 1220 | MRS-1220
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 85.32
Molecular weight 403.08
XLogP 4.13
No. Lipinski's rules broken 0
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Canonical SMILES O=C(Nc1nc2ccc(cc2c2n1nc(n2)c1ccco1)Cl)Cc1ccccc1
Isomeric SMILES O=C(Nc1nc2ccc(cc2c2n1nc(n2)c1ccco1)Cl)Cc1ccccc1
InChI InChI=1S/C21H14ClN5O2/c22-14-8-9-16-15(12-14)20-25-19(17-7-4-10-29-17)26-27(20)21(23-16)24-18(28)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,23,24,28)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
MRS 1220 | MRS-1220
Database Links Click here for help
Specialist databases
GPCRdb Ligand MRS1220
Other databases
BindingDB Ligand 50053929
CAS Registry No. 183721-15-5 (source: Scifinder)
ChEMBL Ligand CHEMBL88147
GtoPdb PubChem SID 135650648
PubChem CID 393595
Search Google for chemical match using the InChIKey TWWFAXQOKNBUCR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone TWWFAXQOKNBUCR
UniChem Compound Search for chemical match using the InChIKey TWWFAXQOKNBUCR-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey TWWFAXQOKNBUCR-UHFFFAOYSA-N

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MRS 1220 (links to external site)
Cat. No. 1217