Details of the Drug

General Information of Drug (ID: DM7JRHB)

Drug Name

PMID21596927C101

Synonyms

cmpd101; Takeda compound 101; 865608-11-3; 3pvu; QRW; GTPL8437; MolPort-039-338-070; ZINC38226912; AKOS027470239

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

466.5

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C24H21F3N6O
IUPAC Name: 3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
Canonical SMILES: CN1C(=NN=C1C2=CC=NC=C2)CNC3=CC=CC(=C3)C(=O)NCC4=CC=CC=C4C(F)(F)F
InChI: InChI=1S/C24H21F3N6O/c1-33-21(31-32-22(33)16-9-11-28-12-10-16)15-29-19-7-4-6-17(13-19)23(34)30-14-18-5-2-3-8-20(18)24(25,26)27/h2-13,29H,14-15H2,1H3,(H,30,34)
InChIKey: WFOVEDJTASPCIR-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Beta-adrenergic receptor kinase 1 (ADRBK1)	TTAZ3MN	ARBK1_HUMAN	Inhibitor	[1]
Beta-adrenergic receptor kinase 2 (ADRBK2)	TT5A4DX	ARBK2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Molecular mechanism of selectivity among G protein-coupled receptor kinase 2 inhibitors. Mol Pharmacol. 2011 Aug;80(2):294-303.