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GtoPdb Ligand ID: 4146

Synonyms: Ro 16-6028
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 63.91
Molecular weight 417.07
XLogP 5.04
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C(c1ncn2c1C1CCCN1C(=O)c1c2cccc1Br)OC(C)(C)C
Isomeric SMILES O=C(c1ncn2c1[C@@H]1CCCN1C(=O)c1c2cccc1Br)OC(C)(C)C
InChI InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1
InChI Key LWUDDYHYYNNIQI-ZDUSSCGKSA-N
Classification
Compound class Synthetic organic
International Nonproprietary Names
INN number INN
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Synonyms
Ro 16-6028
Database Links
CAS Registry No. 84379-13-5 (source: Scifinder)
ChEMBL Ligand CHEMBL366947
GtoPdb PubChem SID 178100967
PubChem CID 107926
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Cat. No. 3568