Details of the Drug

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]
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Therapeutic Class

Anticancer Agents

Affected Organisms

Humans and other mammals

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
UNII: D6V5QYX9MZ
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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.