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Details

Stereochemistry ACHIRAL
Molecular Formula C26H24N6O2
Molecular Weight 452.5078
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Belumosudil

SMILES

CC(C)NC(=O)COC1=CC=CC(=C1)C2=NC3=C(C=CC=C3)C(NC4=CC=C5NN=CC5=C4)=N2

InChI

InChIKey=GKHIVNAUVKXIIY-UHFFFAOYSA-N
InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)

HIDE SMILES / InChI
Molecular Formula C26H24N6O2
Molecular Weight 452.5078
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Unknown
123738
Substance Class Chemical
Created
by admin
on Fri Dec 15 19:40:54 UTC 2023
Edited
by admin
on Fri Dec 15 19:40:54 UTC 2023
Record UNII
834YJF89WO
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Belumosudil
INN   USAN  
Official Name English
ROCK2 INHIBITOR KD025
Common Name English
belumosudil [INN]
Common Name English
KD-025
Code English
ACETAMIDE, 2-(3-(4-(1H-INDAZOL-5-YLAMINO)-2-QUINAZOLINYL)PHENOXY)-N-(1-METHYLETHYL)-
Systematic Name English
BELUMOSUDIL [USAN]
Common Name English
2-(3-(4-((1H-INDAZOL-5-YL)AMINO)QUINAZOLIN-2-YL)PHENOXY)-N-ISOPROPYLACETAMIDE
Systematic Name English
SLX-2119 FREE BASE
Common Name English
Belumosudil [WHO-DD]
Common Name English
Classification Tree Code System Code
NCI_THESAURUS C61074
Created by admin on Fri Dec 15 19:40:54 UTC 2023 , Edited by admin on Fri Dec 15 19:40:54 UTC 2023
FDA ORPHAN DRUG 760520
Created by admin on Fri Dec 15 19:40:54 UTC 2023 , Edited by admin on Fri Dec 15 19:40:54 UTC 2023
Code System Code Type Description
RXCUI
2564025
Created by admin on Fri Dec 15 19:40:54 UTC 2023 , Edited by admin on Fri Dec 15 19:40:54 UTC 2023
PRIMARY
INN
11343
Created by admin on Fri Dec 15 19:40:54 UTC 2023 , Edited by admin on Fri Dec 15 19:40:54 UTC 2023
PRIMARY
DAILYMED
834YJF89WO
Created by admin on Fri Dec 15 19:40:54 UTC 2023 , Edited by admin on Fri Dec 15 19:40:54 UTC 2023
PRIMARY
WIKIPEDIA
Belumosudil
Created by admin on Fri Dec 15 19:40:54 UTC 2023 , Edited by admin on Fri Dec 15 19:40:54 UTC 2023
PRIMARY
PUBCHEM
11950170
Created by admin on Fri Dec 15 19:40:54 UTC 2023 , Edited by admin on Fri Dec 15 19:40:54 UTC 2023
PRIMARY
EPA CompTox
DTXSID80238425
Created by admin on Fri Dec 15 19:40:54 UTC 2023 , Edited by admin on Fri Dec 15 19:40:54 UTC 2023
PRIMARY
NCI_THESAURUS
C128786
Created by admin on Fri Dec 15 19:40:54 UTC 2023 , Edited by admin on Fri Dec 15 19:40:54 UTC 2023
PRIMARY
CAS
911417-87-3
Created by admin on Fri Dec 15 19:40:54 UTC 2023 , Edited by admin on Fri Dec 15 19:40:54 UTC 2023
PRIMARY
SMS_ID
100000183980
Created by admin on Fri Dec 15 19:40:54 UTC 2023 , Edited by admin on Fri Dec 15 19:40:54 UTC 2023
PRIMARY
USAN
FG-181
Created by admin on Fri Dec 15 19:40:54 UTC 2023 , Edited by admin on Fri Dec 15 19:40:54 UTC 2023
PRIMARY
FDA UNII
834YJF89WO
Created by admin on Fri Dec 15 19:40:54 UTC 2023 , Edited by admin on Fri Dec 15 19:40:54 UTC 2023
PRIMARY
Related Record Type Details
CYTOCHROME P450 1A2
METABOLIC ENZYME -> INHIBITOR
Inhibits at clinically relevant concentrations.
Structure of BELUMOSUDIL MESYLATE
SALT/SOLVATE -> PARENT
URIDINE DIPHOSPHATE GLUCURONOSYLTRANSFERASE 1A9
METABOLIC ENZYME -> INHIBITOR
Inhibits at clinically relevant concentrations.
PLASMA PROTEIN FRACTION (HUMAN)
BINDER->LIGAND
Structure of Belumosudil
EXCRETED UNCHANGED
FECAL
Structure of Belumosudil
CUMULATIVE EXCRETION
URINE
CYTOCHROME P450 3A4
METABOLIC ENZYME -> SUBSTRATE
Based on in vitro assessment, CYP3A4 (41.9%) was the predominant cytochrome P450 (CYP) isoform responsible for the metabolism of belumosudil.
MAJOR
Structure of BELUMOSUDIL TRIFLUOROACETATE
SALT/SOLVATE -> PARENT
OATP1B1
TRANSPORTER -> INHIBITOR
Inhibits at clinically relevant concentrations.
CYTOCHROME P450 2C8
METABOLIC ENZYME -> SUBSTRATE
Based on in vitro assessment, CYP3A4 (41.9%) was the predominant cytochrome P450 (CYP) isoform responsible for the metabolism of belumosudil although CYP2D6 (21.7%), CYP2C8 (14.2%), CYP1A2 (<5%), CYP2C19 (<5%), and UGT1A9 may also contribute to a lesser extent
MULTIDRUG RESISTANCE PROTEIN 1
TRANSPORTER -> SUBSTRATE
MULTIDRUG RESISTANCE PROTEIN 1
TRANSPORTER -> INHIBITOR
Inhibits at clinically relevant concentrations.
URIDINE DIPHOSPHATE GLUCURONOSYLTRANSFERASE 1A1
METABOLIC ENZYME -> INHIBITOR
Inhibits at clinically relevant concentrations.
CYTOCHROME P450 2D6
METABOLIC ENZYME -> SUBSTRATE
Based on in vitro assessment, CYP3A4 (41.9%) was the predominant cytochrome P450 (CYP) isoform responsible for the metabolism of belumosudil although CYP2D6 (21.7%), CYP2C8 (14.2%), CYP1A2 (<5%), CYP2C19 (<5%), and UGT1A9 may also contribute to a lesser extent
Structure of Belumosudil
EXCRETED UNCHANGED
FECAL
Structure of Belumosudil
CUMULATIVE EXCRETION
FECAL
CYTOCHROME P450 2D6
METABOLIC ENZYME -> INHIBITOR
Inhibits at clinically relevant concentrations.
RHO-ASSOCIATED PROTEIN KINASE 2
TARGET -> INHIBITOR
Inhibits signal transducer and activator of transcription 3 (STAT3) phosphorylation. Shifts T helper 17 (Th17)/T regulatory (Treg) balance towards the Treg phenotype
IC50
ATP-BINDING CASSETTE SUB-FAMILY G MEMBER 2
TRANSPORTER -> INHIBITOR
Inhibits at clinically relevant concentrations.
CYTOCHROME P450 2C19
METABOLIC ENZYME -> INHIBITOR
Inhibits at clinically relevant concentrations.
Related Record Type Details
Structure of 2-(3-(4-((1H-INDAZOL-5-YL)AMINO)QUINAZOLIN-2-YL)PHENOXY)ACETIC ACID
METABOLITE LESS ACTIVE -> PARENT
MAJOR
FECAL; PLASMA; URINE
Structure of 2-(3-(4-((1H-INDAZOL-5-YL)AMINO)QUINAZOLIN-2-YL)PHENOXY)ACETAMIDE
METABOLITE ACTIVE -> PARENT
MINOR
PLASMA
Related Record Type Details
Structure of Belumosudil
ACTIVE MOIETY
Name Property Type Amount Referenced Substance Defining Parameters References
Biological Half-life PHARMACOKINETIC
Volume of Distribution PHARMACOKINETIC
NIH
NCATS
PRIVACY ACT
ACCESSIBILITY
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