CANGRELOR

U.S. Department of Health & Human Services Divider Arrow

National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C17H25Cl2F3N5O12P3S2
Molecular Weight	776.359
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of CANGRELOR

Structure Search

SMILES

CSCCNC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C(Cl)(Cl)P(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC(SCCC(F)(F)F)=N1

InChI

InChIKey=PAEBIVWUMLRPSK-IDTAVKCVSA-N

InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C17H25Cl2F3N5O12P3S2
Molecular Weight	776.359
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 16:10:10 UTC 2023` Edited by `admin` on `Fri Dec 15 16:10:10 UTC 2023`
Record UNII	6AQ1Y404U7
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CANGRELOR

Official Name

English

(DICHLOROMETHYLENE)DIPHOSPHONIC N-(2-(METHYLSULFANYL)ETHYL)-2-((3,3,3-TRIFLUOROPROPYL)SULFANYL-5'-ADENYLIC MONOANHYDRIDE

Common Name

English

KENGREAL

Brand Name

English

CANGRELOR [MI]

Common Name

English

CANGRELOR [ORANGE BOOK]

Common Name

English

cangrelor [INN]

Common Name

English

CANGRELOR [USAN]

Common Name

English

Cangrelor [WHO-DD]

Common Name

English

5'-ADENYLICACID, N-(2-(METHYLTHIO)ETHYL)-2-((3,3,3-TRIFLUOROPROPYL)THIO)-, MONOANHYDRIDE WITH (DICHLOROMETHYLENE)BIS(PHOSPHONIC ACID)

Common Name

English

AR-C69931XX

Code

English

Classification Tree Code System Code

NDF-RT

N0000182142

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

NCI_THESAURUS

C1327

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

WHO-ATC

B01AC25

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

Code System Code Type Description

MERCK INDEX

m3019

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

PRIMARY

Merck Index

PUBCHEM

9854012

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

PRIMARY

DAILYMED

6AQ1Y404U7

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

PRIMARY

CHEBI

90841

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

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EVMPD

SUB26448

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

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INN

7883

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

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DRUG CENTRAL

5006

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

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NCI_THESAURUS

C76395

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

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SMS_ID

100000092769

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

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MESH

C117446

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

PRIMARY

CHEBI

90836

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

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IUPHAR

1776

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

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RXCUI

1656052

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

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RxNorm

FDA UNII

6AQ1Y404U7

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

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NDF-RT

N0000182143

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

PRIMARY

P2Y12 Receptor Antagonists [MoA]

USAN

RR-120

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

PRIMARY

DRUG BANK

DB06441

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

PRIMARY

WIKIPEDIA

CANGRELOR

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

PRIMARY

CAS

163706-06-7

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

PRIMARY

EPA CompTox

DTXSID90167651

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

PRIMARY

ChEMBL

CHEMBL334966

Created by admin on Fri Dec 15 16:10:10 UTC 2023 , Edited by admin on Fri Dec 15 16:10:10 UTC 2023

PRIMARY

Related Record Type Details


					O0QUP6NQ1H

P2Y PURINOCEPTOR 12

TARGET -> INHIBITOR

Amount:


					6AQ1Y404U7

CANGRELOR

EXCRETED UNCHANGED

Comments:

The chromatographic method used did not differentiate between cangrelor (AR-69931) and one of its metabolite AR-C90439 in this study and so the presence or absence of cangrelor (AR-C69931) in urine or feces cannot be confirmed.


					2144G00Y7W

CANGRELOR TETRASODIUM

SALT/SOLVATE -> PARENT


					6D53G0FD0Z

PLASMA PROTEIN FRACTION (HUMAN)

BINDER->LIGAND

Interaction Type:

BINDING

Amount:

Related Record Type Details


					4N6RMF8XHB

9H-PURIN-6-AMINE, N-(2-(METHYLTHIO)ETHYL)-2-((3,3,3-TRIFLUOROPROPYL)THIO)-

METABOLITE -> PARENT

Interaction Type:

MINOR

Qualification:

FECAL

Amount:


					AU2535SHH9

METABOLITE -> PARENT

Interaction Type:

MINOR

Qualification:

FECAL

Amount:


					39WQB3ZG8Z

(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(2-METHYLSULFANYLETHYLAMINO)-2-(3,3,3-TRIFLUOROPROPYLSULFANYL)PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL

METABOLITE -> PARENT

Interaction Type:

MAJOR

Qualification:

PLASMA


					597NKQ6BTS

(2R,3S,4R,5R)-2-(HYDROXYMETHYL)-5-(6-(2-METHYLSULFINYLETHYLAMINO)-2-(3,3,3-TRIFLUOROPROPYLSULFANYL)PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL

METABOLITE -> PARENT

Interaction Type:

MAJOR

Qualification:

URINE

Amount:

Related Record Type Details


					6AQ1Y404U7

CANGRELOR

ACTIVE MOIETY

Name	Property Type	Amount	Referenced Substance	Defining	Parameters	References
Tmax	PHARMACOKINETIC				INTRAVENOUS ADMINISTRATION

Biological Half-life	PHARMACOKINETIC

Volume of Distribution	PHARMACOKINETIC