Details of the Drug

General Information of Drug (ID: DM3YJXF)

Drug Name

IN-1130

Synonyms

IN-1130; UNII-KW4O83PQ97; 868612-83-3; CHEMBL492634; KW4O83PQ97; IN 1130; SCHEMBL139815; MolPort-042-665-839; ZINC13985930; BDBM50252542; AKOS032962854; Benzamide, 3-((5-(6-methyl-2-pyridinyl)-4-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-; Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-; NCGC00386726-01; KB-274188; 3-[[5-(6-Methyl-2-pyridinyl)-4-(6-quinoxalinyl)-1H-imidazol-2-yl]methyl]benzamide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

420.5

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C25H20N6O
IUPAC Name: 3-[[5-(6-methylpyridin-2-yl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methyl]benzamide
Canonical SMILES: CC1=NC(=CC=C1)C2=C(N=C(N2)CC3=CC(=CC=C3)C(=O)N)C4=CC5=NC=CN=C5C=C4
InChI: InChI=1S/C25H20N6O/c1-15-4-2-7-20(29-15)24-23(17-8-9-19-21(14-17)28-11-10-27-19)30-22(31-24)13-16-5-3-6-18(12-16)25(26)32/h2-12,14H,13H2,1H3,(H2,26,32)(H,30,31)
InChIKey: RYKSGWSKILPDDY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11676119
CAS Number: 868612-83-3
TTD ID: D0K6YK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Stress-activated protein kinase 2a (p38 alpha)	TTQBR95	MK14_HUMAN	Inhibitor	[1]
TGF-beta receptor type I (TGFBR1)	TTP4520	TGFR1_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Stress-activated protein kinase 2a (p38 alpha)	DTT	MAPK14	7.98E-04	1.33	2.48

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Synthesis and biological evaluation of trisubstituted imidazole derivatives as inhibitors of p38alpha mitogen-activated protein kinase. Bioorg Med Chem Lett. 2008 Jul 15;18(14):4006-10.
2	Synthesis and biological evaluation of 4(5)-(6-methylpyridin-2-yl)imidazoles and -pyrazoles as transforming growth factor-beta type 1 receptor kina... Bioorg Med Chem. 2010 Jun 15;18(12):4459-67.