Details of the Drug

General Information of Drug (ID: DM1ZMUN)

Drug Name
GNF-PF-4599
Synonyms GNF-PF-4599; TCMDC-125680; CHEMBL227704; MolPort-007-928-115; AKOS021616514; AKOS001585537; MCULE-4162592697; SR-01000581334; SR-01000581334-1
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 478.5
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C24H29F3N4O3
IUPAC Name
4-[3-(3,5-dimethylpiperidin-1-yl)propylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
Canonical SMILES
CC1CC(CN(C1)CCCNC2=C(C=C(C=C2)C(=O)NC3=CC=C(C=C3)C(F)(F)F)[N+](=O)[O-])C
InChI
InChI=1S/C24H29F3N4O3/c1-16-12-17(2)15-30(14-16)11-3-10-28-21-9-4-18(13-22(21)31(33)34)23(32)29-20-7-5-19(6-8-20)24(25,26)27/h4-9,13,16-17,28H,3,10-12,14-15H2,1-2H3,(H,29,32)
InChIKey
VWDZICDNGXUIKB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44422654
TTD ID
D05NSP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated calcium channel alpha Cav3.2 (CACNA1H) TTZPWGN CAC1H_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Voltage-gated calcium channel alpha Cav3.2 (CACNA1H) DTT CACNA1H 1.31E-04 -0.76 -2.12
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 3D pharmacophore based virtual screening of T-type calcium channel blockers. Bioorg Med Chem. 2007 Jan 15;15(2):1091-105.