PU-H71

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Synonyms
Status
Molecule Category Free-form
UNII 06IVK87M04
EPA CompTox DTXSID20236288

Structure

InChI Key SUPVGFZUWFMATN-UHFFFAOYSA-N
Smiles CC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21
InChI
InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21IN6O2S
Molecular Weight 512.38
AlogP 3.28
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 100.11
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase
- - - - 61
Other cytosolic protein
10.2-59.6 42-675 - - 50-106.2
Other membrane protein
- 26-300.6 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- 30 - - -
Caulobacter vibrioides
- - - - 61
Homo sapiens
10.2-59.6 26-675 - - 50-106.2

Cross References

Resources Reference
CAS NUMBER 873436-91-0
ChEMBL CHEMBL200102
DrugBank DB12638
FDA SRS 06IVK87M04
PDB H71
SureChEMBL SCHEMBL1857579
ZINC ZINC000013679213
CONTENTS