ASCIMINIB

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Synonyms
Status
Molecule Category Free-form
UNII L1F3R18W77

Structure

InChI Key VOVZXURTCKPRDQ-CQSZACIVSA-N
Smiles 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

Mechanism of Action Action Reference
Tyrosine-protein kinase ABL inhibitor 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
5.8 - - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
5.8 0.5 0.5 - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - -1-15
Other cytosolic protein
5.8 - - - -
Unclassified protein
5.8 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
5.8 0.5-0.61 0.5 - -1-15

Target Conservation

Protein: Tyrosine-protein kinase ABL
Description: Tyrosine-protein kinase ABL1
Organism : Homo sapiens
P00519 ENSG00000097007

Cross References

Resources Reference
CAS NUMBER 1492952-76-7
ChEMBL CHEMBL4208229
DrugBank DB12597
FDA SRS L1F3R18W77
Guide to Pharmacology 8962
PDB AY7
SureChEMBL SCHEMBL15388306
ZINC ZINC000150275965
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