Details of the Drug

General Information of Drug (ID: DMUEDBP)

Drug Name
PMID25815140C48
Synonyms CNT2 inhibitor-1; GTPL8485; BDBM50085527; HY-112843; CS-0066911; 880155-70-4
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 448.5
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C23H24N6O4
IUPAC Name
(2R,3R,4S,5R)-2-[6-amino-8-[(4-phenylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)CNC3=NC4=C(N=CN=C4N3[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)N
InChI
InChI=1S/C23H24N6O4/c24-20-17-21(27-12-26-20)29(22-19(32)18(31)16(11-30)33-22)23(28-17)25-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,12,16,18-19,22,30-32H,10-11H2,(H,25,28)(H2,24,26,27)/t16-,18-,19-,22-/m1/s1
InChIKey
YJLIKUSWRSEPSM-WGQQHEPDSA-N
Cross-matching ID
PubChem CID
59460354
ChEBI ID
CHEMBL3427690
TTD ID
D05TGQ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Solute carrier family 28 member 2 (SLC28A2) TTVP9IQ S28A2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Identification of 8-aminoadenosine derivatives as a new class of human concentrative nucleoside transporter 2 inhibitors. ACS Med Chem Lett. 2015 Jan 28;6(3):244-8.