ASCIMINIB

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: L1F3R18W77

Structure
InChI Key VOVZXURTCKPRDQ-CQSZACIVSA-N
Smile O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1
InChI
InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18ClF2N5O3
Molecular Weight 449.85
AlogP 3.46
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 103.37
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Tyrosine-protein kinase ABL inhibitor Other Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase BCR family
6 - - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
6 1 1 - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 26000 - - -1-15
Other cytosolic protein
6 - - - -
Unclassified protein
6 - - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Myelogenous, Chronic, BCR-ABL Positive 3 D015464 ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-Lymphoma 1 D054198 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Kidney Diseases 1 D007674 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL4208229
DrugBank DB12597
FDA SRS L1F3R18W77
Guide to Pharmacology 8962
PDB AY7
SureChEMBL SCHEMBL15388306
ZINC ZINC000150275965
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