EcoDrugPlus


Synonyms	MA-1 TPI (freebase) Tipiracil
Status
Molecule Category	Free-form
UNII	NGO10K751P

Synonyms

MA-1

TPI (freebase)

Tipiracil

Status

Molecule Category

Free-form

UNII

NGO10K751P


InChI Key	QQHMKNYGKVVGCZ-UHFFFAOYSA-N
Smiles	N=C1CCCN1Cc1[nH]c(=O)[nH]c(=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)

InChI Key

QQHMKNYGKVVGCZ-UHFFFAOYSA-N

Smiles

N=C1CCCN1Cc1[nH]c(=O)[nH]c(=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)

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

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

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Transferase	-	-	-	35	-
Enzyme	-	20-35	-	1.3-20	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Transferase

Enzyme

20-35

1.3-20

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Escherichia coli	-	20	-	35	-
Homo sapiens	-	35	-	1.3-20	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Escherichia coli

Homo sapiens

1.3-20

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

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

Guide to Pharmacology

PubChem

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

TIPIRACIL

Structure

Physicochemical Descriptors

Pharmacology

Cross References