Details of the Drug

General Information of Drug (ID: DMBT92F)

Drug Name

PMID23232060C5

Synonyms

GTPL8192; BDBM50424547

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

429.5

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C25H27N5O2
IUPAC Name: 4-methoxy-3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyridin-4-yl]benzonitrile
Canonical SMILES: CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC=CC(=C3)C4=C(C=CC(=C4)C#N)OC)OC
InChI: InChI=1S/C25H27N5O2/c1-29-10-12-30(13-11-29)22-6-5-20(16-24(22)32-3)28-25-15-19(8-9-27-25)21-14-18(17-26)4-7-23(21)31-2/h4-9,14-16H,10-13H2,1-3H3,(H,27,28)
InChIKey: GOMSKBLQVUFHHS-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
TRAF2 and NCK interacting kinase (TNIK)	TTPB1W3	TNIK_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Discovery of 4-phenyl-2-phenylaminopyridine based TNIK inhibitors. Bioorg Med Chem Lett. 2013 Jan 15;23(2):569-73.