FLUMATINIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: R4009Y24AI

Structure
InChI Key BJCJYEYYYGBROF-UHFFFAOYSA-N
Smile Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChI
InChI=1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H29F3N8O
Molecular Weight 562.6
AlogP 5.0
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 99.17
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 41.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Tyrosine-protein kinase ABL inhibitor PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase BCR family
- 6-318 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- 6-318 - - -
Other cytosolic protein
- 6-318 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Myelogenous, Chronic, BCR-ABL Positive 3 D015464 ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-Lymphoma 3 D054198 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 895519-90-1
ChEMBL CHEMBL3545413
DrugBank DB11904
EPA CompTox DTXSID60237779
FDA SRS R4009Y24AI
Guide to Pharmacology 9913
PubChem 46848036
SureChEMBL SCHEMBL4883843
ZINC ZINC000068244727
CONTENTS