DICL_CP_0311210 - DICL Database

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0311210

PubChem CID

5394

Molecular Formula

C₆H₆N₆O₂

Molecular Weight

194.154 g/mol

Synonyms/Alias

[temozolomide; 85622-93-1; Methazolastone; Temodar; Temodal; 3-methyl-4-oxo-3;4-dihydroimidazo[5;1-d][1;2;3;5]tetrazine-8-carboxamide; Temozolamide; Sch 52365; CCRG-81045; Temozolomidum [Latin]; Temoz...[temozolomide; 85622-93-1; Methazolastone; Temodar; Temodal; 3-methyl-4-oxo-3;4-dihydroimidazo[5;1-d][1;2;3;5]tetrazine-8-carboxamide; Temozolamide; Sch 52365; CCRG-81045; Temozolomidum [Latin]; Temozolodida [Spanish]; Temozolomidum; CCRG 81045; Sch-52365; NSC 362856; M&B 39831; M&B-39831; NSC-362856; CCRIS 8996; MB 39831; 8-Carbamoyl-3-methylimidazo(5;1-d)-1;2;3;5-tetrazin-4(3H)-one; M & B 39831; BRN 5547136; M-39831; 3;4-Dihydro-3-methyl-4-oxoimidazo(5;1-d)-1;2;3;5-tetrazine-8-carboxamide; 3-Methyl-4-oxo-3;4-dihydroimidazo(5;1-d)(1;2;3;5)tetrazine-8-carboxamide; NSC362856; CHEMBL810; 3;4-Dihydro-3-methyl-4-oxoimidazo(5;1-d)-as-tetrazine-8-carboxamide; 3-methyl-4-oxo-3H;4H-imidazo[4;3-d][1;2;3;5]tetrazine-8-carboxamide; MLS002701861; YF1K15M17Y; DTXSID5043714; CHEBI:72564; Mk-7365; 3;4-dihydro-3-methyl-4-oxoimidazo[5;1-d]-1;2;3;5-tetrazine-8-carboxamide; MFCD00866492; TMZ; NCGC00167429-01; Temozolodida; 8-CARBAMOYL-3-METHYLIMIDAZO[5;1-D]-1;2;3;5-TETRAZIN-4(3H)-ONE; DTXCID3023714; C6H6N6O2; 3;4-Dihydro-3-methyl-4-oxoimidazo[5;1-d][1;2;3;5]tetrazine-8-carboxamide; 3-methyl-4-oxo-3;4-dihydroimidazo[5;1-d][1;2;3;5]tetrazine-8-carboxamide.; 3-Methyl-4-oxo-3;4-dihydro-imidazo[5;1-d][1;2;3;5]tetrazine-8-carboxylic acid amide; SMR000466338; Temodal (TN); Temodar (TN); CAS-85622-93-1; Temozolomide; VETRANAL(TM); analytical standard; SR-01000759347; temozolomida; UNII-YF1K15M17Y; Temozolomide (JAN/USAN/INN); Temozolomide [USAN:INN:BAN]; 3;4-Dihydro-3-methyl-4-oxoimidazo[5;1-d]-as-tetrazine-8-carboxamide; 3-methyl-4-oxoimidazo[5;1-d][1;2;3;5]tetrazine-8-carboxamide; Temozolomide- Bio-X; TEMOZOLOMIDE [MI]; TEMOZOLOMIDE [INN]; TEMOZOLOMIDE [JAN]; Temodar (TN) (Schering); TEMOZOLOMIDE [USAN]; SCHEMBL3739; 4-methyl-5-oxo-2;3;4;6;8-pentazabicyclo[4.3.0]nona-2;7;9-triene-9-carboxamide; TEMOZOLOMIDE [VANDF]; TEMOZOLOMIDE [MART.]; MLS000759447; MLS001424028; BIDD:GT0204; TEMOZOLOMIDE [USP-RS]; TEMOZOLOMIDE [WHO-DD]; GTPL7301; TEMOZOLOMIDE [EMA EPAR]; Temozolomide; >=98% (HPLC); GLXC-02560; HMS2051O12; HMS2090B08; HMS2232N13; HMS3264I14; HMS3269P05; HMS3372K13; HMS3393O12; HMS3413D06; HMS3654N05; HMS3677D06; HMS3713H16; Pharmakon1600-01502289; TEMOZOLOMIDE [ORANGE BOOK]; TEMOZOLOMIDE [EP MONOGRAPH]; 3-methyl-4-oxo-imidazo[5;1-d][1;2;3;5]tetrazine-8-carboxamide; BCP03692; TEMOZOLOMIDE [USP MONOGRAPH]; Tox21_112433; AC-758; BDBM50034562; DL-190; NSC759883; s1237; STK623541; 3-Methyl-4-oxo-3;4-dihydroimidazo-[5;1-d][1;2;3;5]tetrazine-8-carboxamide; 3-Methyl-4-oxo-3;4-dihydroimidazo[5;1-d][1;2;3;5]tetraazine-8-carboxamide; AKOS005557098; Tox21_112433_1; CCG-100870; CS-0943; DB00853; KS-1216; NC00120; NSC-759883; Imidazo(5;1-d)(1;2;3;5)tetrazine-8-carboxamide; 3;4-dihydro-3-methyl-4-oxo-; NCGC00167429-02; NCGC00167429-04; NCGC00167429-05; BP-25388; BT164447; HY-17364; NCI60_003316; BCP0726000154; Temozolomide 100 microg/mL in Acetonitrile; AM20110227; NS00004198; SW197500-4; T2744; D06067; EN300-122324; AB00639915-06; AB00639915-08; AB00639915-09; AB00639915_10; AB00639915_11; A841386; Q425088; Q-201786; SR-01000759347-4; SR-01000759347-5; BRD-K32107296-001-04-5; Z1201620684; 3-methyl-4-oxo-8-imidazo[5;1-d][1;2;3;5]tetrazinecarboxamide; Temozolomide; United States Pharmacopeia (USP) Reference Standard; 3-methyl-4-oxidanylidene-imidazo[5;1-d][1;2;3;5]tetrazine-8-carboxamide; 3-METHYL-4-OXO-8-IMIDAZOLO[5;1-D][1;2;3;5]TETRAZINECARBOXAMIDE; 3-Methyl-8-aminocarbonyl-imidazo[5;1-d]-1;2;3;5-tetrazin-4(3H)-one; Imidazo[5;2;3;5-tetrazine-8-carboxamide; 3;4-dihydro-3-methyl-4-oxo-; {Imidazo[5;1-d]-1;2;3;5-tetrazine-8-carboxamide;} 3; 4-dihydro-3-methyl-4-oxo-; IMIDAZO(5;1-D)-1;2;3;5-TETRAZINE-8-CARBOXAMIDE; 3;4-DIHYDRO-3-METHYL-4-OXO-; Temozolomide; Pharmaceutical Secondary Standard; Certified Reference Material; 3-Methyl-4-oxo-3;4-dihydro-imidazo[5;1-d][1;2;3;5]tetrazine-8-carboxylic acid amide (Temozolomide); 3-Methyl-4-oxo-3;4-dihydro-imidazo[5;1-d][1;2;3;5]tetrazine-8-carboxylic acid amide(Temozolomide)]

InChI Key

BPEGJWRSRHCHSN-UHFFFAOYSA-N

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)

IUPAC Name

3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

CAS Number

85622-93-1

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

14 15 0 0 0 0 0 0 0 0999 V2000
4.0746 1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5986 0.7646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 -0...

Download SDF File (1287 bytes)

Experimental Data

Activity Data

Target Ion Channel

Intermediate conductance calcium-activated potassium channel protein 4

Uniprot Accession Number

O15554

Function

Inhibitor

Species

Homo sapiens (Human)

IC₅₀

IC₅₀: 9200 nM

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.4

Holding Potential

−70 mV mV

Temperature

20−25 °C

Test Method

Patch-clamping

Test Species

U373 cell

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1159/000443112

URL

N/A (Not available)

PMID

27160916

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

-2.0781

Complexity

44.5409

TPSA (Å²)

108.17

H-Bond Donors

H-Bond Acceptors

Ring Count

New Search

Molecular Details

Basic Molecular Information

Basic Information

Structure Information

Chemical Structure Visualization

Experimental Data

Activity Data

Experimental Conditions

Binding Information

Disease Information

References

Computed Properties