Details of the Drug

General Information of Drug (ID: DMNMITH)

Drug Name
GT-1282
Synonyms
DDVVRHNNOPQPGB-UHFFFAOYSA-N; NIBR-1282; CHEMBL255858; SCHEMBL619811; BDBM50234723; SB16769; (2,4-dimethyl-1-oxy-pyridin-3-yl)-[4''-methyl-4-(phenyl-pyridin-3-yl-amino)-[1,4'']bipiperidinyl-1''-yl]-methanone; NIBR-1282
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): 0 Molecular Weight (mw) 499.6
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C30H37N5O2
IUPAC Name
(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone
Canonical SMILES
CC1=C(C(=[N+](C=C1)[O-])C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)N(C4=CC=CC=C4)C5=CN=CC=C5
InChI
InChI=1S/C30H37N5O2/c1-23-11-19-34(37)24(2)28(23)29(36)32-20-14-30(3,15-21-32)33-17-12-26(13-18-33)35(25-8-5-4-6-9-25)27-10-7-16-31-22-27/h4-11,16,19,22,26H,12-15,17-18,20-21H2,1-3H3
InChIKey
DDVVRHNNOPQPGB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10278617
ChEBI ID
CHEMBL255858
TTD ID
D0BD6A
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
C-C chemokine receptor type 5 (CCR5) TT2CEJG CCR5_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
C-C chemokine receptor type 5 (CCR5) DTT CCR5 9.30E-01 -0.08 -0.11
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The ChEMBL database in 2017. Nucleic Acids Res. 2017 Jan 4;45(D1):D945-D954.
2 Reduced cardiac side-effect potential by introduction of polar groups: discovery of NIBR-1282, an orally bioavailable CCR5 antagonist which is acti... Bioorg Med Chem Lett. 2008 Mar 15;18(6):2000-5.