ENASIDENIB

Search structure
Synonyms:
Status: Approved (2017)
Entry Type: Small molecule
Molecule Category: Parent
ATC: L01XX59
UNII: 3T1SS4E7AG

Structure
InChI Key DYLUUSLLRIQKOE-UHFFFAOYSA-N
Smile CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChI
InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H17F6N7O
Molecular Weight 473.38
AlogP 4.29
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 108.74
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 9-26467 11700-14000 - 10.8-97
Enzyme Transferase
- - - - 20.11
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - 2.98-36.21
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 9020 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- 12 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia 3 D007938 ClinicalTrials
Leukemia, Myeloid, Acute 2 D015470 ClinicalTrials
Myelodysplastic Syndromes 2 D009190 ClinicalTrials
Leukemia, Myeloid 2 D007951 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials
Hematologic Neoplasms 1 D019337 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Multiple Myeloma 1 D009101 ClinicalTrials

Related Entries

Salt

Cross References

Resources Reference
CAS NUMBER 1446502-11-9
ChEBI 145374
ChEMBL CHEMBL3989908
DrugBank DB13874
DrugCentral 5251
FDA SRS 3T1SS4E7AG
Guide to Pharmacology 8960
PDB 69Q
PubChem 89683805
SureChEMBL SCHEMBL15102202
ZINC ZINC000222731806
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