Structure

InChI Key QQHMKNYGKVVGCZ-UHFFFAOYSA-N
Smile N=C1CCCN1Cc1nc(O)nc(O)c1Cl
InChI
InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11ClN4O2
Molecular Weight 242.67
AlogP 1.11
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 93.33
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 16.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - 35 -
Enzyme
- 20-35 - 1-20 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Colorectal Neoplasms 3 D015179 ClinicalTrials
Colorectal Neoplasms 3 D015179 ClinicalTrials
Colorectal Neoplasms 3 D015179 ClinicalTrials
Cholangiocarcinoma 2 D018281 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials

Cross References

Resources Reference
ChEBI 90879
ChEMBL CHEMBL235668
DrugBank DB09343
DrugCentral 4893
FDA SRS NGO10K751P
Guide to Pharmacology 8696
PubChem 6323266
SureChEMBL SCHEMBL1682960
ZINC ZINC000100032379