Structure

InChI Key CYHWMBVXXDIZNZ-KRWDZBQOSA-N
Smile COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21
InChI
InChI=1S/C21H19BrN4O2/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21/h3-6,8,10-12,17H,7,9H2,1-2H3/t17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H19BrN4O2
Molecular Weight 439.31
AlogP 4.18
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 69.37
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Precursor Cell Lymphoblastic Leukemia-Lymphoma 2 D054198 ClinicalTrials
Substance-Related Disorders 1 D019966 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4297526
DrugBank DB12404
FDA SRS 7V4A8U16MB
SureChEMBL SCHEMBL846435
ZINC ZINC000003927450