Tuspetinib

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C29H33ClN6
Molecular Weight	501.066
Optical Activity	NONE
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Tuspetinib

Structure Search

SMILES

C[C@H]1CN(CC2=CC(=CC(NC3=NC=C(Cl)C(=N3)C4=CNC5=C4C=CC(C)=C5)=C2)C6CC6)C[C@@H](C)N1

InChI

InChIKey=FZLSDZZNPXXBBB-KDURUIRLSA-N

InChI=1S/C29H33ClN6/c1-17-4-7-24-25(12-31-27(24)8-17)28-26(30)13-32-29(35-28)34-23-10-20(9-22(11-23)21-5-6-21)16-36-14-18(2)33-19(3)15-36/h4,7-13,18-19,21,31,33H,5-6,14-16H2,1-3H3,(H,32,34,35)/t18-,19+

HIDE SMILES / InChI

Molecular Formula	C29H33ClN6
Molecular Weight	501.066
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 14:22:10 GMT 2023` Edited by `admin` on `Sat Dec 16 14:22:10 GMT 2023`
Record UNII	C0WUS7XXE9
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Tuspetinib

Official Name

English

HM43239

Code

English

2-Pyrimidinamine, 5-chloro-N-[3-cyclopropyl-5-[[(3R,5S)-3,5-dimethyl-1-piperazinyl]methyl]phenyl]-4-(6-methyl-1H-indol-3-yl)-, rel-

Systematic Name

English

TUSPETINIB [USAN]

Common Name

English

5-chloro-N-(3-cyclopropyl-5-{[(3R,5S)-dimethylpiperazin-1-yl]methyl}phenyl)-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-amine

Systematic Name

English

HM-43239

Code

English

tuspetinib [INN]

Common Name

English

Code System Code Type Description

FDA UNII

C0WUS7XXE9

Created by admin on Sat Dec 16 14:22:12 GMT 2023 , Edited by admin on Sat Dec 16 14:22:12 GMT 2023

PRIMARY

CAS

2294874-49-8

Created by admin on Sat Dec 16 14:22:12 GMT 2023 , Edited by admin on Sat Dec 16 14:22:12 GMT 2023

PRIMARY

INN

12330

Created by admin on Sat Dec 16 14:22:12 GMT 2023 , Edited by admin on Sat Dec 16 14:22:12 GMT 2023

PRIMARY

NCI_THESAURUS

C165254

Created by admin on Sat Dec 16 14:22:12 GMT 2023 , Edited by admin on Sat Dec 16 14:22:12 GMT 2023

PRIMARY

USAN

KL-178

Created by admin on Sat Dec 16 14:22:12 GMT 2023 , Edited by admin on Sat Dec 16 14:22:12 GMT 2023

PRIMARY

DRUG BANK

DB15343

Created by admin on Sat Dec 16 14:22:12 GMT 2023 , Edited by admin on Sat Dec 16 14:22:12 GMT 2023

PRIMARY

PUBCHEM

135390910

Created by admin on Sat Dec 16 14:22:12 GMT 2023 , Edited by admin on Sat Dec 16 14:22:12 GMT 2023

PRIMARY

Related Record Type Details


					08S4A2S6FT

TYROSINE-PROTEIN KINASE JAK1

TARGET -> INHIBITOR

Amount:


					4796L35A70

RECEPTOR-TYPE TYROSINE-PROTEIN KINASE FLT3

TARGET -> INHIBITOR

Comments:

ALSO ACTIVE AGAINST FLT3 ITD and FLT3 D835Y kinases were 1.8 nM and 1.0 nM

Qualification:

IC50

Amount:


					SEV29N8JND

POTASSIUM VOLTAGE-GATED CHANNEL SUBFAMILY H MEMBER 2

OFF-TARGET->INHIBITOR

Amount:


					GL209F9TZS

TYROSINE-PROTEIN KINASE JAK2

TARGET -> INHIBITOR

Amount:


					L9DP834D1P

CYTOCHROME P450 2C9

METABOLIC ENZYME -> INHIBITOR

Amount:


					VK4SQL11C0

CYTOCHROME P450 1A2

METABOLIC ENZYME -> SUBSTRATE


					1YT25M37WR

Tuspetinib monohydrate

SALT/SOLVATE -> PARENT

Amount:


					DNV5PYD2QS

RECEPTOR-TYPE TYROSINE-PROTEIN KINASE FLT3 D835Y

TARGET -> INHIBITOR

Comments:

ALSO ACTIVE AGAINST FLT3 ITD and FLT3 D835Y kinases were 1.8 nM and 1.0 nM

Amount:


					1YT25M37WR

Tuspetinib monohydrate

SOLVATE->ANHYDROUS

Amount:


					M4PJ7V12VY

BDNF/NT-3 GROWTH FACTORS RECEPTOR

TARGET -> INHIBITOR

Amount:


					L0423Z5LDW

CYTOCHROME P450 2C8

METABOLIC ENZYME -> INHIBITOR

Amount:


					PUO0521HZV

CYTOCHROME P450 3A4

METABOLIC ENZYME -> INHIBITOR

Amount:


					JS20X60RRY

TYROSINE-PROTEIN KINASE SYK

TARGET -> INHIBITOR

Amount:


					PUO0521HZV

CYTOCHROME P450 3A4

METABOLIC ENZYME -> SUBSTRATE

Related Record Type Details


					C0WUS7XXE9

ACTIVE MOIETY