Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN

Structure

InChI Key KRBMOYIWQCZVHA-INIZCTEOSA-N
Smile CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OC[C@@H](O)CO)cc1
InChI
InChI=1S/C22H20F3N3O4S/c1-21(2)19(31)27(15-4-3-13(10-26)18(9-15)22(23,24)25)20(33)28(21)14-5-7-17(8-6-14)32-12-16(30)11-29/h3-9,16,29-30H,11-12H2,1-2H3/t16-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H20F3N3O4S
Molecular Weight 479.48
AlogP 3.23
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 97.03
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 33.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4650276
SureChEMBL SCHEMBL15506490