Structure

InChI Key ADGGYDAFIHSYFI-UHFFFAOYSA-N
Smile Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChI
InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H20F3N7O2
Molecular Weight 411.39
AlogP 1.21
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 102.52
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Glioblastoma 2 D005909 ClinicalTrials
Lymphoma 2 D008223 ClinicalTrials
Lymphoma, Non-Hodgkin 2 D008228 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Breast Neoplasms 1 D001943 ClinicalTrials

Related Entries

MCS

Cross References

Resources Reference
CAS NUMBER 1225037-39-7
ChEMBL CHEMBL4084907
DrugBank DB14846
FDA SRS 6Z3QHB00LB
Guide to Pharmacology 8383
PDB A3W
PubChem 58507717
SureChEMBL SCHEMBL1309049
ZINC ZINC000068203488