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]
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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

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]

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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.