XL-228

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Synonyms
Status
Molecule Category Free-form
UNII 33M2XSK003

Structure

InChI Key ALKJNCZNEOTEMP-UHFFFAOYSA-N
Smiles CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1
InChI
InChI=1S/C22H31N9O/c1-14(2)17-10-16(32-29-17)13-23-22-25-19(24-20-11-18(27-28-20)15-4-5-15)12-21(26-22)31-8-6-30(3)7-9-31/h10-12,14-15H,4-9,13H2,1-3H3,(H3,23,24,25,26,27,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H31N9O
Molecular Weight 437.55
AlogP 3.3
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 111.03
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Mechanism of Action Action Reference
Insulin-like growth factor I receptor inhibitor INHIBITOR PubMed DOI Other

Target Conservation

Protein: Tyrosine-protein kinase ABL
Description: Tyrosine-protein kinase ABL1
Organism : Homo sapiens
P00519 ENSG00000097007
Protein: Insulin-like growth factor I receptor
Description: Insulin-like growth factor 1 receptor
Organism : Homo sapiens
P08069 ENSG00000140443

Cross References

Resources Reference
ChEMBL CHEMBL3545085
FDA SRS 33M2XSK003
PubChem 59757974
SureChEMBL SCHEMBL11342904
ZINC ZINC000203005669
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