RO4938581   

GtoPdb Ligand ID: 4299

Synonyms: Ro-4938581
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 48.01
Molecular weight 350.99
XLogP 4.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Brc1ccc2c(c1)c1ncnn1Cc1n2cnc1C(F)F
Isomeric SMILES Brc1ccc2c(c1)c1ncnn1Cc1n2cnc1C(F)F
InChI InChI=1S/C13H8BrF2N5/c14-7-1-2-9-8(3-7)13-17-5-19-21(13)4-10-11(12(15)16)18-6-20(9)10/h1-3,5-6,12H,4H2
InChI Key AFJRYPJIKHMNGL-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentaazatetracyclo[11.4.0.0^{2,6}.0^{8,12}]heptadeca-1(17),3,5,9,11,13,15-heptaene
Synonyms
Ro-4938581
Database Links
ChEMBL Ligand CHEMBL1080588
GtoPdb PubChem SID 178101116
PubChem CID 11624499
Search Google for chemical match using the InChIKey AFJRYPJIKHMNGL-UHFFFAOYSA-N
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Search UniChem for chemical match using the InChIKey AFJRYPJIKHMNGL-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone AFJRYPJIKHMNGL
Wikipedia Ro4938581