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Details

Stereochemistry ACHIRAL
Molecular Formula C23H20N6O3
Molecular Weight 428.4442
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-(CYANOMETHYL)-4-(2-((4-(3-OXO-4-MORPHOLINYL)PHENYL)AMINO)-4-PYRIMIDINYL)BENZAMIDE

SMILES

c1cc(ccc1-c2ccnc(Nc3ccc(cc3)N4CCOCC4=O)n2)C(=O)NCC#N

InChI

InChIKey=GCOZTZVZABCZPR-UHFFFAOYSA-N
InChI=1S/C23H20N6O3/c24-10-12-25-22(31)17-3-1-16(2-4-17)20-9-11-26-23(28-20)27-18-5-7-19(8-6-18)29-13-14-32-15-21(29)30/h1-9,11H,12-15H2,(H,25,31)(H,26,27,28)

HIDE SMILES / InChI

Molecular Formula C23H20N6O3
Molecular Weight 428.4442
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 Sat Jun 26 12:56:17 UTC 2021
Edited
by admin
on Sat Jun 26 12:56:17 UTC 2021
Record UNII
98KDC0ZGX2
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-(CYANOMETHYL)-4-(2-((4-(3-OXO-4-MORPHOLINYL)PHENYL)AMINO)-4-PYRIMIDINYL)BENZAMIDE
Systematic Name English
BENZAMIDE, N-(CYANOMETHYL)-4-(2-((4-(3-OXO-4-MORPHOLINYL)PHENYL)AMINO)-4-PYRIMIDINYL)-
Systematic Name English
MOMELOTINIB METABOLITE M21
Common Name English
Code System Code Type Description
PUBCHEM
118574199
Created by admin on Sat Jun 26 12:56:18 UTC 2021 , Edited by admin on Sat Jun 26 12:56:18 UTC 2021
PRIMARY
CAS
1841094-23-2
Created by admin on Sat Jun 26 12:56:18 UTC 2021 , Edited by admin on Sat Jun 26 12:56:18 UTC 2021
PRIMARY
FDA UNII
98KDC0ZGX2
Created by admin on Sat Jun 26 12:56:18 UTC 2021 , Edited by admin on Sat Jun 26 12:56:18 UTC 2021
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
EC50
TARGET -> INHIBITOR
EC50
Related Record Type Details
PARENT -> METABOLITE ACTIVE
Metabolite M21 was 2- to 3-fold less active than MMB for inhibition of JAK1/2 and ACVR1 in vitro. However, on the basis of the PAI assessment, M21 is anticipated to contribute significantly to the pharmacological activity of MMB, not only as a JAK1/2 inhibitor but also as an ACVR1 inhibitor
MAJOR
PLASMA
PRODRUG -> METABOLITE ACTIVE
MAJOR
URINE
PARENT -> METABOLITE ACTIVE
MAJOR
URINE
PARENT -> METABOLITE ACTIVE
MAJOR
FECAL
Name Property Type Amount Referenced Substance Defining Parameters References
Biological Half-life PHARMACOKINETIC
Tmax PHARMACOKINETIC