Details of the Drug

General Information of Drug (ID: DMKSFL0)

Drug Name

SB-242235

Synonyms

193746-75-7; SB-242235; SB242235; SB 242235; 4-(4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)-2-methoxypyrimidine; CHEMBL95692; 4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-methoxypyrimidine; 4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-2-methoxypyrimidine; Kinome_3169; SCHEMBL2267209; BDBM15458; SYN1076; PDTYLGXVBIWRIM-UHFFFAOYSA-N; MolPort-028-720-427; HMS3244I18; HMS3244J17; HMS3244I17; EX-A1881; BCP05992; ZINC1487129; 3254AH; RS0056; AKOS027323444; CS-2097; NCGC00345831-01; NCGC00345831-03

Indication

Disease Entry	ICD 11	Status	REF
Arthritis	FA20	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

353.4

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C19H20FN5O
IUPAC Name: 4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-methoxypyrimidine
Canonical SMILES: COC1=NC=CC(=N1)C2=C(N=CN2C3CCNCC3)C4=CC=C(C=C4)F
InChI: InChI=1S/C19H20FN5O/c1-26-19-22-11-8-16(24-19)18-17(13-2-4-14(20)5-3-13)23-12-25(18)15-6-9-21-10-7-15/h2-5,8,11-12,15,21H,6-7,9-10H2,1H3
InChIKey: PDTYLGXVBIWRIM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9863367
TTD ID: D0A9KI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
HSPB1 messenger RNA (HSPB1 mRNA)	TT9AZWY	HSPB1_HUMAN	Inhibitor	[2]
Stress-activated protein kinase 2a (p38 alpha)	TTQBR95	MK14_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

Arthritis

ICD Disease Classification

FA20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
HSPB1 messenger RNA (HSPB1 mRNA)	DTT	HSPB1	6.15E-13	-0.64	-1.66

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800010787)
2	Biphenyl amide p38 kinase inhibitors 4: DFG-in and DFG-out binding modes. Bioorg Med Chem Lett. 2008 Aug 1;18(15):4433-7.