U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

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 of Nemtabrutinib

SMILES

OC[C@@H]1CC[C@H](CO1)NC2=C3C(NC=C3C(=O)C4=CC=C(OC5=CC=CC=C5)C=C4Cl)=NC=N2

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

Substance Class Chemical
Created
by admin
on Sat Dec 16 13:25:46 GMT 2023
Edited
by admin
on Sat Dec 16 13:25:46 GMT 2023
Record UNII
JTZ51LIXN4
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Nemtabrutinib
INN  
Official 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
ARQ-531
Code English
(1<sup>3</sup>R,1<sup>6</sup>S)-5<sup>2</sup>-chloro-1<sup>6</sup>-(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
Created by admin on Sat Dec 16 13:25:46 GMT 2023 , Edited by admin on Sat Dec 16 13:25:46 GMT 2023
Code System Code Type Description
FDA UNII
JTZ51LIXN4
Created by admin on Sat Dec 16 13:25:46 GMT 2023 , Edited by admin on Sat Dec 16 13:25:46 GMT 2023
PRIMARY
PUBCHEM
129045720
Created by admin on Sat Dec 16 13:25:46 GMT 2023 , Edited by admin on Sat Dec 16 13:25:46 GMT 2023
PRIMARY
CAS
2095393-15-8
Created by admin on Sat Dec 16 13:25:46 GMT 2023 , Edited by admin on Sat Dec 16 13:25:46 GMT 2023
PRIMARY
INN
11384
Created by admin on Sat Dec 16 13:25:46 GMT 2023 , Edited by admin on Sat Dec 16 13:25:46 GMT 2023
PRIMARY INN
SMS_ID
300000003966
Created by admin on Sat Dec 16 13:25:46 GMT 2023 , Edited by admin on Sat Dec 16 13:25:46 GMT 2023
PRIMARY
NCI_THESAURUS
C138066
Created by admin on Sat Dec 16 13:25:46 GMT 2023 , Edited by admin on Sat Dec 16 13:25:46 GMT 2023
PRIMARY
USAN
Kl-208
Created by admin on Sat Dec 16 13:25:46 GMT 2023 , Edited by admin on Sat Dec 16 13:25:46 GMT 2023
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
IC50
TARGET -> INHIBITOR
INHIBITOR
IC50
TARGET -> INHIBITOR
IC50
TARGET -> INHIBITOR
INHIBITOR
IC50
Related Record Type Details
ACTIVE MOIETY