Details of the Drug

General Information of Drug (ID: DM0PETL)

Drug Name

SB-525334

Synonyms

356559-20-1; SB 525334; SB-525334; SB525334; 6-(2-(tert-Butyl)-5-(6-methylpyridin-2-yl)-1H-imidazol-4-yl)quinoxaline; 6-[2-TERT-BUTYL-5-(6-METHYL-PYRIDIN-2-YL)-1H-IMIDAZOL-4-YL]-QUINOXALINE; CHEMBL401570; 6-[2-(1,1-DiMethylethyl)-5-(6-Methyl-2-pyridinyl)-1H-iMidazol-4-yl]quinoxaline; C21H21N5; 6-[2-tert-butyl-5-(6-methylpyridin-2-yl)-1H-imidazol-4-yl]quinoxaline; 6-(2-tert-butyl-5-(6-methylpyridin-2-yl)-1H-imidazol-4-yl)quinoxaline; MLS006011134; SCHEMBL373474; QCR-68; SCHEMBL10000768; CTK4H5088; CHEBI:91391; AOB5969

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)

343.4

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C21H21N5
IUPAC Name: 6-[2-tert-butyl-5-(6-methylpyridin-2-yl)-1H-imidazol-4-yl]quinoxaline
Canonical SMILES: CC1=NC(=CC=C1)C2=C(N=C(N2)C(C)(C)C)C3=CC4=NC=CN=C4C=C3
InChI: InChI=1S/C21H21N5/c1-13-6-5-7-16(24-13)19-18(25-20(26-19)21(2,3)4)14-8-9-15-17(12-14)23-11-10-22-15/h5-12H,1-4H3,(H,25,26)
InChIKey: DKPQHFZUICCZHF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9967941
ChEBI ID: CHEBI:91391
CAS Number: 356559-20-1
TTD ID: D03ANS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
TGF-beta receptor type I (TGFBR1)	TTP4520	TGFR1_HUMAN	Inhibitor	[1]

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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
TGF-beta receptor type I (TGFBR1)	DTT	TGFBR1	2.62E-01	0.27	1.01

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Synthesis and biological evaluation of 2-pyridyl-substituted pyrazoles and imidazoles as transforming growth factor-beta type 1 receptor kinase inhibitors, Bioorg. Med. Chem. Lett. 20(14):4228-4232 (2010).