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]
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
PubChem CID
11677079
ChEBI ID
CHEMBL1738877
TTD ID
D0U8UK
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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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References

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