Nemtabrutinib

Investigational

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C25H23ClN4O4
Molecular Weight	478.928
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OC[C@@H]1CC[C@H](CO1)NC2=NC=NC3=C2C(=CN3)C(=O)C4=CC=C(OC5=CC=CC=C5)C=C4Cl

InChI

InChIKey=JSFCZQSJQXFJDS-QAPCUYQASA-N

InChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30)/t15-,18+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C25H23ClN4O4
Molecular Weight	478.928
Charge	0
Count

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

Approval Year

C_max

Value	Dose	Co-administered	Analyte	Population
145 nM OTHER https://www.researchgate.net/publication/327094957_Abstract_LB-018_ARQ_531_a_novel_and_reversible_inhibitor_of_Bruton%27s_tyrosine_kinase_displays_favorable_oral_bioavailability_and_exposure_in_patients_with_B-cell_malignancies	5 mg 1 times / day multiple, oral dose: 5 mg route of administration: Oral experiment type: MULTIPLE co-administered:		ARQ-531 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN

AUC

Value	Dose	Co-administered	Analyte	Population
2009 nM × h OTHER https://www.researchgate.net/publication/327094957_Abstract_LB-018_ARQ_531_a_novel_and_reversible_inhibitor_of_Bruton%27s_tyrosine_kinase_displays_favorable_oral_bioavailability_and_exposure_in_patients_with_B-cell_malignancies	5 mg 1 times / day multiple, oral dose: 5 mg route of administration: Oral experiment type: MULTIPLE co-administered:		ARQ-531 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN

T_1/2

Value	Dose	Co-administered	Analyte	Population
27.1 h OTHER https://www.researchgate.net/publication/327094957_Abstract_LB-018_ARQ_531_a_novel_and_reversible_inhibitor_of_Bruton%27s_tyrosine_kinase_displays_favorable_oral_bioavailability_and_exposure_in_patients_with_B-cell_malignancies	5 mg 1 times / day multiple, oral dose: 5 mg route of administration: Oral experiment type: MULTIPLE co-administered:		ARQ-531 plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN

Substance Class	Chemical Created by `admin` on `Tue Apr 01 20:38:43 GMT 2025` Edited by `admin` on `Tue Apr 01 20:38:43 GMT 2025`
Record UNII	JTZ51LIXN4
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Nemtabrutinib

Official Name

English

ARQ-531

Preferred Name

English

D-erythro-Hexitol, 1,5-anhydro-2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3,4-trideoxy-

Systematic Name

English

1,5-Anhydro-2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3,4-trideoxy-D-erythro-hexitol

Systematic Name

English

(13R,16S)-52-chloro-16-(hydroxymethyl)-37H-6-oxa-2-aza-3(4,5)-pyrrolo[2,3-d]pyrimidina-1(3)oxana-5(1,4),7(1)dibenzenaheptaphan-4-one

Systematic Name

English

MK-1026

Code

English

(2-CHLORO-4-PHENOXYPHENYL)(4-(((3R,6S)-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-3-YL)AMINO)-7H-PYRROLO(2,3-D)PYRIMIDIN-5-YL)METHANONE

Systematic Name

English

nemtabrutinib [INN]

Common Name

English

Nemtabrutinib [WHO-DD]

Common Name

English

NEMTABRUTINIB [USAN]

Common Name

English

Classification Tree Code System Code

FDA ORPHAN DRUG

787120