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Details

Stereochemistry ACHIRAL
Molecular Formula C16H13F3N6O
Molecular Weight 362.3092
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of MSC-2032964A

SMILES

FC(F)(F)C1=CC2=NC(NC(=O)C3=CN=CC=C3)=NN2C(NC4CC4)=C1

InChI

InChIKey=XUKGFHHTSUKORV-UHFFFAOYSA-N
InChI=1S/C16H13F3N6O/c17-16(18,19)10-6-12(21-11-3-4-11)25-13(7-10)22-15(24-25)23-14(26)9-2-1-5-20-8-9/h1-2,5-8,11,21H,3-4H2,(H,23,24,26)

HIDE SMILES / InChI
Molecular Formula C16H13F3N6O
Molecular Weight 362.3092
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Description
Curator's Comment: description was created based on several sources, including: https://www.ncbi.nlm.nih.gov/pubmed/22976835 | https://www.ncbi.nlm.nih.gov/pubmed/24660755

MSC 2032964A is orally bioavailable potent and selective ASK1 inhibitor. It showed a very good metabolic stability and good apparent permeability. MSC 2032964A treatment attenuated the severity of experimental autoimmune encephalomyelitis in vivo, suggesting that ASK1 inhibitors could be novel therapeutic drugs for multiple sclerosis and optic neuritis.

CNS Activity

Originator

Approval Year

Unknown
139594
Targets

Targets

Primary TargetPharmacologyConditionPotency
Inhibitor
8297
 0.093 µM [IC50]
Inhibitor
8297
 93.0 nM [IC50]
Inhibitor
8297
 4.8 µM [IC50]
Conditions

Conditions

ConditionModalityTargetsHighest PhaseProduct
Primary
Preclinical
Unknown

Approved Use

Unknown
Primary
Preclinical
Unknown

Approved Use

Unknown
PubMed

PubMed

TitleDatePubMed
Regulation of the severity of neuroinflammation and demyelination by TLR-ASK1-p38 pathway.
2010 Dec
Inhibition of ASK1-p38 pathway prevents neural cell death following optic nerve injury.
2013 Feb
Apoptosis signal-regulating kinase 1 as a therapeutic target.
2014 Jun
Patents

Patents

US20100197681 A1
1
US20120238565 A1
1

Sample Use Guides

In Vivo Use Guide
30 mg/kg once daily
Route of Administration: Oral
In Vitro Use Guide
Confluent astrocytes seeded in 12-well plates were pre-treated with MSC2032964A (10mM) for 90 min and then treated with LPS (10 mg/ml) for 30 min. MSC2032964A blocked LPS-induced ASK1 and p38 phosphorylation in cultured mouse astrocytes.
Substance Class Chemical
Created
by admin
on Sat Dec 16 17:24:04 GMT 2023
Edited
by admin
on Sat Dec 16 17:24:04 GMT 2023
Record UNII
U7AP46TK3Q
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
MSC-2032964A
Code English
3-PYRIDINECARBOXAMIDE, N-(5-(CYCLOPROPYLAMINO)-7-(TRIFLUOROMETHYL)(1,2,4)TRIAZOLO(1,5-A)PYRIDIN-2-YL)-
Systematic Name English
MSC2032964A
Code English
N-(5-(CYCLOPROPYLAMINO)-7-(TRIFLUOROMETHYL)(1,2,4)TRIAZOLO(1,5-A)PYRIDIN-2-YL)-3-PYRIDINECARBOXAMIDE
Systematic Name English
Code System Code Type Description
CAS
1124381-43-6
Created by admin on Sat Dec 16 17:24:04 GMT 2023 , Edited by admin on Sat Dec 16 17:24:04 GMT 2023
PRIMARY
PUBCHEM
25214468
Created by admin on Sat Dec 16 17:24:04 GMT 2023 , Edited by admin on Sat Dec 16 17:24:04 GMT 2023
PRIMARY
FDA UNII
U7AP46TK3Q
Created by admin on Sat Dec 16 17:24:04 GMT 2023 , Edited by admin on Sat Dec 16 17:24:04 GMT 2023
PRIMARY
IUPHAR
8076
Created by admin on Sat Dec 16 17:24:04 GMT 2023 , Edited by admin on Sat Dec 16 17:24:04 GMT 2023
PRIMARY
Related Record Type Details
MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5
TARGET -> INHIBITOR
Related Record Type Details
Structure of MSC-2032964A
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