Synonyms
Status
Molecule Category Salt-form
UNII 9J7J08A8LT
Parent Compound:

Structure

InChI Key UNLWPYSYFQLJSV-LMOVPXPDSA-N
Smiles COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.Cc1ccc(S(=O)(=O)O)cc1
InChI
InChI=1S/C21H19BrN4O2.C7H8O3S/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,8,10-12,17H,7,9H2,1-2H3;2-5H,1H3,(H,8,9,10)/t17-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H27BrN4O5S
Molecular Weight 611.52
AlogP 4.18
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 69.37
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL4297324
FDA SRS 9J7J08A8LT
PubChem 71608022