Details of the Drug

General Information of Drug (ID: DMTV4L7)

Drug Name
CHS-828
Synonyms Cancer therapeutics, LEO Pharma; GMX-1778
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1/2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 371.9
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H22ClN5O
IUPAC Name
2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine
Canonical SMILES
C1=CC(=CC=C1OCCCCCCN=C(NC#N)NC2=CC=NC=C2)Cl
InChI
InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)
InChIKey
BOIPLTNGIAPDBY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
148198
ChEBI ID
CHEMBL17289
CAS Number
200484-11-3
UNII
8LAP87DNSZ
DrugBank ID
DB12980
TTD ID
D0Y1NC
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Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nicotinamide phosphoribosyltransferase (NAMPT) TTD1WIG NAMPT_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 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 Anticancer agent CHS-828 inhibits cellular synthesis of NAD. Biochem Biophys Res Commun. 2008 Mar 21;367(4):799-804.