Ro 46-8443   Click here for help

GtoPdb Ligand ID: 1011

Synonyms: Ro468443
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 157.71
Molecular weight 609.21
XLogP 5.3
No. Lipinski's rules broken 2
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Canonical SMILES OCC(COc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)OC)O
Isomeric SMILES OC[C@H](COc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)OC)O
InChI InChI=1S/C31H35N3O8S/c1-31(2,3)21-12-16-24(17-13-21)43(37,38)34-29-27(42-26-9-7-6-8-25(26)40-5)30(41-19-22(36)18-35)33-28(32-29)20-10-14-23(39-4)15-11-20/h6-17,22,35-36H,18-19H2,1-5H3,(H,32,33,34)/t22-/m1/s1
Classification Click here for help
Compound class Synthetic organic
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CAS Registry No. 175556-12-4 (source: Scifinder)
ChEMBL Ligand CHEMBL1628620
GtoPdb PubChem SID 135650919
PubChem CID 5312146
Search Google for chemical match using the InChIKey DRIHNVYRUGBDHI-JOCHJYFZSA-N
Search Google for chemicals with the same backbone DRIHNVYRUGBDHI
UniChem Compound Search for chemical match using the InChIKey DRIHNVYRUGBDHI-JOCHJYFZSA-N
UniChem Connectivity Search for chemical match using the InChIKey DRIHNVYRUGBDHI-JOCHJYFZSA-N