Cl-IB-MECA   Click here for help

GtoPdb Ligand ID: 457

Synonyms: 2Cl-IB-MECA
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 134.42
Molecular weight 544.01
XLogP 2.91
No. Lipinski's rules broken 0
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Canonical SMILES CNC(=O)C1OC(C(C1O)O)n1cnc2c1nc(Cl)nc2NCc1cccc(c1)I
Isomeric SMILES CNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2NCc1cccc(c1)I
InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand Cl-IB-MECA
Other databases
BindingDB Ligand 21221
CAS Registry No. 163042-96-4 (source: Scifinder)
ChEMBL Ligand CHEMBL431733
GtoPdb PubChem SID 135650107
PubChem CID 3035850
Search Google for chemical match using the InChIKey IPSYPUKKXMNCNQ-PFHKOEEOSA-N
Search Google for chemicals with the same backbone IPSYPUKKXMNCNQ
UniChem Compound Search for chemical match using the InChIKey IPSYPUKKXMNCNQ-PFHKOEEOSA-N
UniChem Connectivity Search for chemical match using the InChIKey IPSYPUKKXMNCNQ-PFHKOEEOSA-N

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2-Cl-IB-MECA (links to external site)
Cat. No. 1104