SPEBRUTINIB

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

National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C22H22FN5O3
Molecular Weight	423.4402
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of SPEBRUTINIB

Structure Search

SMILES

COCCOC1=CC=C(NC2=NC=C(F)C(NC3=CC(NC(=O)C=C)=CC=C3)=N2)C=C1

InChI

InChIKey=KXBDTLQSDKGAEB-UHFFFAOYSA-N

InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)

HIDE SMILES / InChI

Molecular Formula	C22H22FN5O3
Molecular Weight	423.4402
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 `Fri Dec 15 18:23:16 UTC 2023` Edited by `admin` on `Fri Dec 15 18:23:16 UTC 2023`
Record UNII	DRU6NG543J
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

SPEBRUTINIB

Official Name

English

3-(5-FLUORO-2-(4-(2-METHOXYETHOXY)PHENYLAMINO)PYRIMIDIN-4-YLAMINO)PHENYL)ACRYLAMIDE

Systematic Name

English

CC-292

Code

English

AVL-292

Code

English

SPEBRUTINIB [USAN]

Common Name

English

Spebrutinib [WHO-DD]

Common Name

English

N-(3-((5-FLUORO-2-((4-(2-METHOXYETHOXY)PHENYL)AMINO)PYRIMIDIN-4-YL)AMINO)PHENYL)ACRYLAMIDE

Systematic Name

English

spebrutinib [INN]

Common Name

English

BTK INHIBITOR CC-292

Common Name

English

2-PROPENAMIDE, N-(3-((5-FLUORO-2-((4-(2-METHOXYETHOXY)PHENYL)AMINO)-4-PYRIMIDINYL)AMINO)PHENYL)-

Systematic Name

English

Classification Tree Code System Code

NCI_THESAURUS

C124801

Created by admin on Fri Dec 15 18:23:16 UTC 2023 , Edited by admin on Fri Dec 15 18:23:16 UTC 2023

NCI_THESAURUS

C129825

Created by admin on Fri Dec 15 18:23:16 UTC 2023 , Edited by admin on Fri Dec 15 18:23:16 UTC 2023

FDA ORPHAN DRUG

408313

Created by admin on Fri Dec 15 18:23:16 UTC 2023 , Edited by admin on Fri Dec 15 18:23:16 UTC 2023

Code System Code Type Description

DRUG BANK

DB11764

Created by admin on Fri Dec 15 18:23:16 UTC 2023 , Edited by admin on Fri Dec 15 18:23:16 UTC 2023

PRIMARY

SMS_ID

100000169951

Created by admin on Fri Dec 15 18:23:16 UTC 2023 , Edited by admin on Fri Dec 15 18:23:16 UTC 2023

PRIMARY

NCI_THESAURUS

C97037

Created by admin on Fri Dec 15 18:23:16 UTC 2023 , Edited by admin on Fri Dec 15 18:23:16 UTC 2023

PRIMARY

EVMPD

SUB183689

Created by admin on Fri Dec 15 18:23:16 UTC 2023 , Edited by admin on Fri Dec 15 18:23:16 UTC 2023

PRIMARY

ChEMBL

CHEMBL3301625

Created by admin on Fri Dec 15 18:23:16 UTC 2023 , Edited by admin on Fri Dec 15 18:23:16 UTC 2023

PRIMARY

EPA CompTox

DTXSID101026012

Created by admin on Fri Dec 15 18:23:16 UTC 2023 , Edited by admin on Fri Dec 15 18:23:16 UTC 2023

PRIMARY

INN

10004

Created by admin on Fri Dec 15 18:23:16 UTC 2023 , Edited by admin on Fri Dec 15 18:23:16 UTC 2023

PRIMARY

CAS

1202757-89-8

Created by admin on Fri Dec 15 18:23:16 UTC 2023 , Edited by admin on Fri Dec 15 18:23:16 UTC 2023

PRIMARY

USAN

AB-94

Created by admin on Fri Dec 15 18:23:16 UTC 2023 , Edited by admin on Fri Dec 15 18:23:16 UTC 2023

PRIMARY

FDA UNII

DRU6NG543J

Created by admin on Fri Dec 15 18:23:16 UTC 2023 , Edited by admin on Fri Dec 15 18:23:16 UTC 2023

PRIMARY

PUBCHEM

59174488

Created by admin on Fri Dec 15 18:23:16 UTC 2023 , Edited by admin on Fri Dec 15 18:23:16 UTC 2023

PRIMARY

Related Record Type Details


					HG6WHF74KQ

TYROSINE-PROTEIN KINASE BTK C481F MUTANT

TARGET -> INHIBITOR

Interaction Type:

IRREVERSIBLE INHIBITOR


					RC3ET192UJ

SPEBRUTINIB BESYLATE

SALT/SOLVATE -> PARENT

Related Record Type Details


					DRU6NG543J

ACTIVE MOIETY