TIPIRACIL

Search structure
Synonyms:
Status: Approved (2015)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: NGO10K751P

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 6.64
Enzyme
- 20-35 - 1.3-20 6.64
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - 5.15-55.55

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Colorectal Neoplasms 3 D015179 ClinicalTrials
Colorectal Neoplasms 3 D015179 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Rectal Neoplasms 2 D012004 ClinicalTrials
Cholangiocarcinoma 2 D018281 ClinicalTrials
Urinary Bladder Neoplasms 2 D001749 ClinicalTrials
Stomach Neoplasms 2 D013274 ClinicalTrials
Stomach Neoplasms 2 D013274 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Pancreatic Neoplasms 2 D010190 ClinicalTrials
Colonic Neoplasms 2 D003110 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 1 D002289 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials

Cross References

Resources Reference
ChEBI 90879
ChEMBL CHEMBL235668
DrugBank DB02631
DrugCentral 4893
FDA SRS NGO10K751P
Guide to Pharmacology 8696
PubChem 6323266
SureChEMBL SCHEMBL1682960
ZINC ZINC000100032379
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