ABT-963

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NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C22H22F2N2O5S
Molecular Weight	464.482
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ABT-963

Structure Search

SMILES

CC(C)(O)CCOC1=C(C=NN(C1=O)C2=CC=C(F)C(F)=C2)C3=CC=C(C=C3)S(C)(=O)=O

InChI

InChIKey=XNTLXAUHLBBEKP-UHFFFAOYSA-N

InChI=1S/C22H22F2N2O5S/c1-22(2,28)10-11-31-20-17(14-4-7-16(8-5-14)32(3,29)30)13-25-26(21(20)27)15-6-9-18(23)19(24)12-15/h4-9,12-13,28H,10-11H2,1-3H3

HIDE SMILES / InChI

Molecular Formula	C22H22F2N2O5S
Molecular Weight	464.482
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:37:00 GMT 2023` Edited by `admin` on `Sat Dec 16 10:37:00 GMT 2023`
Record UNII	04J65IS38J
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ABT-963

Common Name

English

4-(3-HYDROXY-3-METHYLBUTOXY)-5-(4-(METHYLSULFONYL)PHENYL)-2-(3,4-DIFLUOROPHENYL)PYRIDAZIN-3(2H)-ONE

Systematic Name

English

3(2H)-PYRIDAZINONE, 2-(3,4-DIFLUOROPHENYL)-4-(3-HYDROXY-3-METHYLBUTOXY)-5-(4-(METHYLSULFONYL)PHENYL)-

Systematic Name

English

2-(3,4-DIFLUOROPHENYL)-4-(3-HYDROXY-3-METHYL-BUTOXY)-5-(4-METHYLSULFONYLPHENYL)PYRIDAZIN-3-ONE

Systematic Name

English

ABT 963

Code

English

Code System Code Type Description

CAS

266320-83-6

Created by admin on Sat Dec 16 10:37:00 GMT 2023 , Edited by admin on Sat Dec 16 10:37:00 GMT 2023

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PUBCHEM

9847260

Created by admin on Sat Dec 16 10:37:00 GMT 2023 , Edited by admin on Sat Dec 16 10:37:00 GMT 2023

PRIMARY

EPA CompTox

DTXSID60431750

Created by admin on Sat Dec 16 10:37:00 GMT 2023 , Edited by admin on Sat Dec 16 10:37:00 GMT 2023

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FDA UNII

04J65IS38J

Created by admin on Sat Dec 16 10:37:00 GMT 2023 , Edited by admin on Sat Dec 16 10:37:00 GMT 2023

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SMS_ID

100000175497

Created by admin on Sat Dec 16 10:37:00 GMT 2023 , Edited by admin on Sat Dec 16 10:37:00 GMT 2023

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Related Record Type Details


					04J65IS38J

ABT-963

ACTIVE MOIETY

Comments:

Originator: Abbott Laboratories; Mechanism of Action: Cyclo-oxygenase 2 inhibitors; Highest Development Phase: Discontinued for Osteoarthritis and Pain


					04J65IS38J

ABT-963

ACTIVE MOIETY

Comments:

An efficient chemical process for the multikilogram synthesis of ABT-963 is described.


					04J65IS38J

ABT-963

ACTIVE MOIETY

Comments:

After oral administration, ABT-963 reduced prostaglandin E2 production in the rat carrageenan air pouch model (ED50 of 0.4 mg/kg) and reduced the edema in the carrageenan induced paw edema model with an ED30 of 1.9 mg/kg. ABT-963 dose dependently reduced nociception in the carrageenan hyperalgesia model (ED50 of 3.1 mg/kg).