GDC-0917

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Synonyms
Status
Molecule Category Free-form
UNII KWH46ZDG32

Structure

InChI Key HSHPBORBOJIXSQ-HARLFGEKSA-N
Smiles CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ncco2)nc1-c1ccccc1)C1CCCCC1
InChI
InChI=1S/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/t18-,21-,23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H36N6O4S
Molecular Weight 564.71
AlogP 4.07
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 129.46
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Unclassified protein
- 300 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Zika virus
- 300 - - -

Cross References

Resources Reference
ChEMBL CHEMBL4297282
DrugBank DB12336
FDA SRS KWH46ZDG32
PubChem 71600094
SureChEMBL SCHEMBL15088334
ZINC ZINC000206792055
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