lapatinib (CHEBI:49603)

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CHEBI:49603 - lapatinib

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ChEBI Name	lapatinib

ChEBI ID	CHEBI:49603

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:38636, CHEBI:49602

Supplier Information	No supplier information found for this compound.

Download	Molfile XML SDF

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66 70 0 0 0 0 999 V2000

2.5323 -2.4774 1.1191 N 0 0 0 0 0 0 0 0 0 0 0 0

2.4835 -3.1902 2.2691 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.9244 -0.7828 1.9479 C 0 0 0 0 0 0 0 0 0 0 0 0

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-0.8618 -2.3369 3.5078 C 0 0 0 0 0 0 0 0 0 0 0 0

0.2924 -2.3765 2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0

1.3687 -3.1336 3.0404 N 0 0 0 0 0 0 0 0 0 0 0 0

1.5007 -1.6974 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0

0.3377 -1.6179 1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.7625 -0.8165 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0

1.6389 -1.0201 -0.4273 N 0 0 0 0 0 0 0 0 0 0 0 0

2.4825 -0.0130 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0

2.1833 1.2534 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0

3.1917 2.2261 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0

4.4977 1.9209 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0

5.4331 2.7151 0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0

6.1439 2.5920 1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0

7.2245 3.5952 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0

7.2722 4.5771 2.1967 C 0 0 0 0 0 0 0 0 0 0 0 0

8.3258 5.5054 2.2428 C 0 0 0 0 0 0 0 0 0 0 0 0

9.3400 5.4656 1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0

9.2985 4.5026 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0

10.2360 4.4687 -0.6636 F 0 0 0 0 0 0 0 0 0 0 0 0

8.2434 3.5722 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0

4.7684 0.6996 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0

6.3040 0.3119 -1.5442 Cl 0 0 0 0 0 0 0 0 0 0 0 0

3.7506 -0.2624 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0

-4.7995 0.2697 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0

-4.0565 1.4418 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.9167 1.2549 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0

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-6.0497 -0.0382 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0

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-7.0579 -1.6798 -2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0

-6.8714 -3.0157 -2.7492 C 0 0 0 0 0 0 0 0 0 0 0 0

-8.2520 -5.0764 -4.3738 C 0 0 0 0 0 0 0 0 0 0 0 0

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1.1440 -1.2601 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0

1.2528 1.4682 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0

2.9829 3.1326 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0

6.6122 1.6048 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0

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3.9437 -1.1667 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0

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2 1 4 0 0 0 0

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3 4 4 0 0 0 0

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5 6 4 0 0 0 0

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1 8 4 0 0 0 0

8 11 1 0 0 0 0

9 8 4 0 0 0 0

9 6 4 0 0 0 0

10 3 4 0 0 0 0

9 10 4 0 0 0 0

11 12 1 0 0 0 0

12 13 4 0 0 0 0

12 27 4 0 0 0 0

13 14 4 0 0 0 0

14 15 4 0 0 0 0

15 16 1 0 0 0 0

15 25 4 0 0 0 0

16 17 1 0 0 0 0

17 18 1 0 0 0 0

18 19 4 0 0 0 0

18 24 4 0 0 0 0

19 20 4 0 0 0 0

20 21 4 0 0 0 0

21 22 4 0 0 0 0

22 23 1 0 0 0 0

22 24 4 0 0 0 0

25 26 1 0 0 0 0

25 27 4 0 0 0 0

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30 31 4 0 0 0 0

31 32 4 0 0 0 0

33 34 1 0 0 0 0

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35 36 1 0 0 0 0

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40 38 2 0 0 0 0

40 39 2 0 0 0 0

2 41 1 0 0 0 0

4 42 1 0 0 0 0

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10 44 1 0 0 0 0

11 45 1 0 0 0 0

13 46 1 0 0 0 0

14 47 1 0 0 0 0

17 48 1 0 0 0 0

17 49 1 0 0 0 0

19 50 1 0 0 0 0

20 51 1 0 0 0 0

21 52 1 0 0 0 0

24 53 1 0 0 0 0

27 54 1 0 0 0 0

29 55 1 0 0 0 0

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33 57 1 0 0 0 0

33 58 1 0 0 0 0

34 59 1 0 0 0 0

35 60 1 0 0 0 0

35 61 1 0 0 0 0

36 62 1 0 0 0 0

36 63 1 0 0 0 0

37 64 1 0 0 0 0

37 65 1 0 0 0 0

37 66 1 0 0 0 0

M END): 33 ms

reading 66 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

66 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

Script completed

Jmol script terminated

Molfile expand

Wikipedia	License
Butanone, also known as methyl ethyl ketone (MEK) or ethyl methyl ketone, is an organic compound with the formula CH3C(O)CH2CH3. This colorless liquid ketone has a sharp, sweet odor reminiscent of acetone. It is produced industrially on a large scale, but occurs in nature only in trace amounts. It is partially soluble in water, and is commonly used as an industrial solvent. It is an isomer of another solvent, tetrahydrofuran.
Read full article at Wikipedia

Formula

C29H26ClFN4O4S

Net Charge

Average Mass

581.05840

Monoisotopic Mass

580.13473

InChI

InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)

InChIKey

BCFGMOOMADDAQU-UHFFFAOYSA-N

SMILES

CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1

Roles Classification
Biological Role(s):	tyrosine kinase inhibitor Any protein kinase inhibitor that interferes with the action of tyrosine kinase.

Application(s):	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	lapatinib (CHEBI:49603) has functional parent monofluorobenzene (CHEBI:5115) lapatinib (CHEBI:49603) has role antineoplastic agent (CHEBI:35610) lapatinib (CHEBI:49603) has role tyrosine kinase inhibitor (CHEBI:38637) lapatinib (CHEBI:49603) is a furans (CHEBI:24129) lapatinib (CHEBI:49603) is a organochlorine compound (CHEBI:36683) lapatinib (CHEBI:49603) is a organofluorine compound (CHEBI:37143) lapatinib (CHEBI:49603) is a quinazolines (CHEBI:38530)

IUPAC Name

N-[3-chloro-4-(3-fluorobenzyloxy)phenyl]-6-[5-({[2-(methanesulfonyl)ethyl]amino}methyl)furan-2-yl]quinazolin-4-amine

Synonyms	Sources
GW 572016	ChemIDplus
N-(3-chloro-4-((3-fluorophenyl)methoxy)phenyl)-6-(5-(((2-(methylsulfonyl)ethyl)amino)methyl)-2-furanyl)-4-quinazolinamine	ChemIDplus
N-{3-CHLORO-4-[(3-FLUOROBENZYL)OXY]PHENYL}-6-[5-({[2-(METHYLSULFONYL)ETHYL]AMINO}METHYL)-2-FURYL]-4-QUINAZOLINAMINE	PDBeChem
Tykerb	ChemIDplus

Manual Xrefs	Databases
1548	DrugCentral
DB01259	DrugBank
FMM	PDBeChem
Lapatinib	Wikipedia
LSM-1051	LINCS
View more database links

Registry Numbers	Types	Sources
10502247	Beilstein Registry Number	Beilstein
231277-92-2	CAS Registry Number	ChemIDplus

Last Modified

22 February 2017

CHEBI:49603 - lapatinib

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