Details of the Drug

General Information of Drug (ID: DMT98PA)

Drug Name
GSK-812397
Synonyms CXCR4 receptor antagonists (HIV-1 infection); CXCR4 receptor antagonists (HIV-1 infection), GlaxoSmithKline
Indication
Disease Entry ICD 11 Status REF
Human immunodeficiency virus-1 infection 1C62 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 420.6
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H32N6O
IUPAC Name
[5-(4-methylpiperazin-1-yl)-2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]imidazo[1,2-a]pyridin-3-yl]methanol
Canonical SMILES
CN1CCN(CC1)C2=CC=CC3=NC(=C(N32)CO)CN(C)[C@H]4CCCC5=C4N=CC=C5
InChI
InChI=1S/C24H32N6O/c1-27-12-14-29(15-13-27)23-10-4-9-22-26-19(21(17-31)30(22)23)16-28(2)20-8-3-6-18-7-5-11-25-24(18)20/h4-5,7,9-11,20,31H,3,6,8,12-17H2,1-2H3/t20-/m0/s1
InChIKey
QUDMHFVRKBVGBY-FQEVSTJZSA-N
Cross-matching ID
PubChem CID
11718722
CAS Number
878197-98-9
TTD ID
D03QJA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
C-X-C chemokine receptor type 4 (CXCR4) TTBID49 CXCR4_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Human immunodeficiency virus-1 infection
ICD Disease Classification 1C62
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
C-X-C chemokine receptor type 4 (CXCR4) DTT CXCR4 7.10E-15 -0.4 -0.69
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 71).