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]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

505.6

Topological Polar Surface Area (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

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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.
2	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2184).
3	Clinical pipeline report, company report or official report of Roche.
4	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
5	Clinical pipeline report, company report or official report of ISIS Pharmaceuticals (2009).
6	Combination with liposome-entrapped, ends-modified raf antisense oligonucleotide (LErafAON) improves the anti-tumor efficacies of cisplatin, epirubicin, mitoxantrone, docetaxel and gemcitabine. Anticancer Drugs. 2004 Mar;15(3):243-53.
7	Aldisine alkaloids from the Philippine sponge Stylissa massa are potent inhibitors of mitogen-activated protein kinase kinase-1 (MEK-1). J Med Chem. 2002 Jan 17;45(2):529-32.
8	The selectivity of protein kinase inhibitors: a further update. Biochem J. 2007 Dec 15;408(3):297-315.
9	Synthesis and biological testing of purine derivatives as potential ATP-competitive kinase inhibitors. J Med Chem. 2005 Feb 10;48(3):710-22.