DUBERMATINIB

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 14D65TV20J

Structure
InChI Key YUAALFPUEOYPNX-UHFFFAOYSA-N
Smile CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1
InChI
InChI=1S/C24H30ClN7O2S/c1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H30ClN7O2S
Molecular Weight 516.07
AlogP 3.61
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 93.7
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase CHK1 subfamily
- - - - 50
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- 12 - - 50
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Axl family
222-305 27 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Lymphocytic, Chronic, B-Cell 1 D015451 ClinicalTrials
Leukemia, Myeloid, Acute 1 D015470 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL2022968
DrugBank DB15187
FDA SRS 14D65TV20J
Guide to Pharmacology 8863
PubChem 56839178
SureChEMBL SCHEMBL12813478
ZINC ZINC000084617535
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