Tirabrutinib

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NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C25H22N6O3
Molecular Weight	454.4806
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Tirabrutinib

Structure Search

SMILES

CC#CC(=O)N1CC[C@H](C1)N2C(=O)N(C3=C(N)N=CN=C23)C4=CC=C(OC5=CC=CC=C5)C=C4

InChI

InChIKey=SEJLPXCPMNSRAM-GOSISDBHSA-N

InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C25H22N6O3
Molecular Weight	454.4806
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 09:41:23 UTC 2023` Edited by `admin` on `Sat Dec 16 09:41:23 UTC 2023`
Record UNII	LXG44NDL2T
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Tirabrutinib

Official Name

English

6-amino-9-[(3R)-1-(but-2-ynoyl)pyrrolidin-3-yl]-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-one

Systematic Name

English

GS-4059

Code

English

TIRABRUTINIB [USAN]

Common Name

English

8H-Purin-8-one, 6-amino-7,9-dihydro-9-[(3R)-1-(1-oxo-2-butyn-1-yl)-3-pyrrolidinyl]-7-(4-phenoxyphenyl)-

Systematic Name

English

tirabrutinib [INN]

Common Name

English

ONO-4059(FREE BASE)

Code

English

Tirabrutinib [WHO-DD]

Common Name

English

ONO-4059

Code

English

Classification Tree Code System Code

NCI_THESAURUS

C124801

Created by admin on Sat Dec 16 09:41:24 UTC 2023 , Edited by admin on Sat Dec 16 09:41:24 UTC 2023

FDA ORPHAN DRUG

930322

Created by admin on Sat Dec 16 09:41:24 UTC 2023 , Edited by admin on Sat Dec 16 09:41:24 UTC 2023

NCI_THESAURUS

C129825

Created by admin on Sat Dec 16 09:41:24 UTC 2023 , Edited by admin on Sat Dec 16 09:41:24 UTC 2023

Code System Code Type Description

FDA UNII

LXG44NDL2T

Created by admin on Sat Dec 16 09:41:24 UTC 2023 , Edited by admin on Sat Dec 16 09:41:24 UTC 2023

PRIMARY

SMS_ID

100000172855

Created by admin on Sat Dec 16 09:41:24 UTC 2023 , Edited by admin on Sat Dec 16 09:41:24 UTC 2023

PRIMARY

NCI_THESAURUS

C102876

Created by admin on Sat Dec 16 09:41:24 UTC 2023 , Edited by admin on Sat Dec 16 09:41:24 UTC 2023

PRIMARY

WIKIPEDIA

Tirabrutinib

Created by admin on Sat Dec 16 09:41:24 UTC 2023 , Edited by admin on Sat Dec 16 09:41:24 UTC 2023

PRIMARY

INN

10320

Created by admin on Sat Dec 16 09:41:24 UTC 2023 , Edited by admin on Sat Dec 16 09:41:24 UTC 2023

PRIMARY

MANUFACTURER PRODUCT INFORMATION

TIRABRUTINIB

Created by admin on Sat Dec 16 09:41:24 UTC 2023 , Edited by admin on Sat Dec 16 09:41:24 UTC 2023

PRIMARY

MedKoo CAT NO.: 205914, CAS NO.: 1351635-67-0Description: ONO4059-Analog, CAS#1351635-67-0, is a potent and selective BTK inhibitor, and is a structural analogue of ONO-4059. ONO4059 is currently under clinical trials. Note: ONO4059 HCl has CAS#1439901-97-9, ONO4059 free base has CAS#1351636-18-4. (Last updated: 5/19/2016).Synonym: ONO4059-Analog, ONO 4059-Analog, ONO-4059-Analog, GS 4059-Analog, GS-4059-Analog, GS4059-Analog.IUPAC/Chemical Name: (S)-9-(1-acryloylpiperidin-3-yl)-6-amino-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-one

CAS

1351636-18-4

Created by admin on Sat Dec 16 09:41:24 UTC 2023 , Edited by admin on Sat Dec 16 09:41:24 UTC 2023

PRIMARY

PUBCHEM

54755438

Created by admin on Sat Dec 16 09:41:24 UTC 2023 , Edited by admin on Sat Dec 16 09:41:24 UTC 2023

PRIMARY

USAN

LM-62

Created by admin on Sat Dec 16 09:41:24 UTC 2023 , Edited by admin on Sat Dec 16 09:41:24 UTC 2023

PRIMARY

DRUG BANK

DB15227

Created by admin on Sat Dec 16 09:41:24 UTC 2023 , Edited by admin on Sat Dec 16 09:41:24 UTC 2023

PRIMARY

ChEMBL

CHEMBL3544928

Created by admin on Sat Dec 16 09:41:24 UTC 2023 , Edited by admin on Sat Dec 16 09:41:24 UTC 2023

PRIMARY

Related Record Type Details


					U374135N48

Tirabrutinib Hydrochloride

SALT/SOLVATE -> PARENT

Amount:


					SBH6S6T2J2

TYROSINE-PROTEIN KINASE BTK

TARGET -> INHIBITOR

Interaction Type:

IRREVERSIBLE INHIBITOR

Qualification:

IC50

Amount:

Related Record Type Details


					LXG44NDL2T

ACTIVE MOIETY

Comments:

Drugs: GS 4059(Primary), Entospletinib, Idelalisib; Indication: B cell lymphoma; Focus: Adverse reactions, Therapeutic Use; Sponsor: Gilead Sciences; Most Recent Events: 26 Jun 2016 Planned number of patients changed from 320 to 338., 10 May 2016 Planned End Date changed from 1 Jun 2018 to 1 Jan 2019., 10 May 2016 Planned primary completion date changed from 1 Jun 2017 to 1 Dec 2018.

Amount: