TEMOZOLOMIDE

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Search structure


Trade Names	TEMODAR TEMOZOLOMIDE
Synonyms	CCRG-81045 M&B 39831 M&B-39831 M-39831 Methazolastone Mk-7365 NSC-362856 SCH 52365 SCH-52365 Temodal Temodar Temomedac Temozolomide
Status
Molecule Category	Free-form
ATC	L01AX03
UNII	YF1K15M17Y
EPA CompTox	DTXSID5043714

Structure


InChI Key	BPEGJWRSRHCHSN-UHFFFAOYSA-N
Smiles	Cn1nnc2c(C(N)=O)ncn2c1=O
InChI	InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C6H6N6O2
Molecular Weight	194.15
AlogP	-2.08
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	108.17
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	14.0

Pharmacology

Mechanism of Action	Action	Reference
DNA inhibitor	INHIBITOR	DailyMed

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Rattus norvegicus	-	-	-	-	12

Cross References

Resources	Reference
ChEBI	72564
ChEMBL	CHEMBL810
DrugBank	DB00853
DrugCentral	2589
FDA SRS	YF1K15M17Y
Human Metabolome Database	HMDB0014991
Guide to Pharmacology	7301
KEGG	D06067
PharmGKB	PA451609
PubChem	5394
SureChEMBL	SCHEMBL3739
ZINC	ZINC000001482184

CONTENTS

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