Details of the Drug

General Information of Drug (ID: DMJKAQR)

Drug Name

L-790070

Synonyms

L-790070; CHEMBL303144; 189442-43-1; MRK-48; SCHEMBL4025110; BDBM15459; CTK4E0131; DTXSID50430959; 4-[1-methyl-2-(piperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine; 4-{1-methyl-2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl}-N-[(1S)-1-phenylethyl]pyridin-2-amine; 2-PYRIDINAMINE, 4-[1-METHYL-2-(4-PIPERIDINYL)-4-[3-(TRIFLUOROMETHYL)PHENYL]-1H-IMIDAZOL-5-YL]-N-[(1S)-1-PHENYLETHYL]-

Indication

Disease Entry	ICD 11	Status	REF
Autoimmune diabetes	5A10	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

505.6

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C29H30F3N5
IUPAC Name: 4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
Canonical SMILES: C[C@@H](C1=CC=CC=C1)NC2=NC=CC(=C2)C3=C(N=C(N3C)C4CCNCC4)C5=CC(=CC=C5)C(F)(F)F
InChI: InChI=1S/C29H30F3N5/c1-19(20-7-4-3-5-8-20)35-25-18-23(13-16-34-25)27-26(22-9-6-10-24(17-22)29(30,31)32)36-28(37(27)2)21-11-14-33-15-12-21/h3-10,13,16-19,21,33H,11-12,14-15H2,1-2H3,(H,34,35)/t19-/m0/s1
InChIKey: ZLQKJFNLHHGAQF-IBGZPJMESA-N

Cross-matching ID

PubChem CID: 9806182
CAS Number: 189442-43-1
TTD ID: D0QN6U

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Raf messenger RNA (Raf mRNA)	TTAN5W2	RAF1_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

Autoimmune diabetes

ICD Disease Classification

5A10

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Raf messenger RNA (Raf mRNA)	DTT	RAF1	2.12E-04	0.49	2.78

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Design, synthesis, and biological evaluation of novel Tri- and tetrasubstituted imidazoles as highly potent and specific ATP-mimetic inhibitors of ... J Med Chem. 2008 Jul 24;51(14):4122-49.