Ro19-4603   

GtoPdb Ligand ID: 4297

Synonyms: Ro-194603
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 92.15
Molecular weight 319.1
XLogP 2.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CN1Cc2c(ncn2c2c(C1=O)scc2)C(=O)OC(C)(C)C
Isomeric SMILES CN1Cc2c(ncn2c2c(C1=O)scc2)C(=O)OC(C)(C)C
InChI InChI=1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3
InChI Key ZIGMMUKDYCABPW-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
tert-butyl 8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.0^{2,6}]trideca-2(6),3,10,12-tetraene-11-carboxylate
Synonyms
Ro-194603
Database Links
CAS Registry No. 99632-94-7 (source: Scifinder)
ChEMBL Ligand CHEMBL269366
GtoPdb PubChem SID 178101114
PubChem CID 127382
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Tocris
Ro 19-4603
Cat. No. 1995