General Information of Drug (ID: DMIFSN2)

Drug Name
GMX1777
Synonyms
Teglarinad chloride; GMX1777; UNII-D6V5QYX9MZ; 432037-57-5; D6V5QYX9MZ; EB1627; 1-[[[[2-[2-[2-[2-Methoxyethoxy]ethoxy]ethoxy]ethoxy]carbonyl]oxy]methyl]-4-[N'-cyano-N''-[6-[4-chlorophenoxy]hexyl]guanidino]pyridinium chloride; Teglarinad chloride [USAN:INN]; GMX 1777; GMX-1777 chloride; CHEMBL190412; SCHEMBL2672343; CTK1D4865; Teglarinad chloride (USAN/INN); EB-1627; D09678
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1 [1]
Therapeutic Class
Anticancer Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
3
Molecular Weight 672.6
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 27
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 11
Chemical Identifiers
Formula
C30H43Cl2N5O8
IUPAC Name
[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl carbonate;chloride
Canonical SMILES
COCCOCCOCCOCCOC(=O)OC[N+]1=CC=C(C=C1)NC(=NCCCCCCOC2=CC=C(C=C2)Cl)NC#N.[Cl-]
InChI
InChI=1S/C30H42ClN5O8.ClH/c1-38-16-17-39-18-19-40-20-21-41-22-23-43-30(37)44-25-36-13-10-27(11-14-36)35-29(34-24-32)33-12-4-2-3-5-15-42-28-8-6-26(31)7-9-28;/h6-11,13-14H,2-5,12,15-23,25H2,1H3,(H,33,34);1H
InChIKey
DAHMXVAETAAQOZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9961434
CAS Number
432037-57-5
DrugBank ID
DB05217
TTD ID
D0V7YA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nicotinamide phosphoribosyltransferase (NAMPT) TTD1WIG NAMPT_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Nicotinamide phosphoribosyltransferase (NAMPT) DTT NAMPT 3.06E-08 -0.63 -0.59
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The small molecule GMX1778 is a potent inhibitor of NAD+ biosynthesis: strategy for enhanced therapy in nicotinic acid phosphoribosyltransferase 1-... Mol Cell Biol. 2009 Nov;29(21):5872-88.