Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: ZN90E4027M

Structure

InChI Key VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Smile C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChI
InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12Cl2F3N7O2S
Molecular Weight 506.3
AlogP 3.98
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 135.78
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 167672
ChEMBL CHEMBL3348923
DrugBank DB15266
EPA CompTox DTXSID70149011
FDA SRS ZN90E4027M
Guide to Pharmacology 9977
PDB QOP
SureChEMBL SCHEMBL4206123
ZINC ZINC000043202464