Details of the Drug

General Information of Drug (ID: DMSNG7M)

Drug Name
8-amino-9-benzylguanine
Synonyms
8-Amino-9-benzylguanine; 100890-94-6; NSC650999; CHEMBL8230; NSC-650999; 6H-Purin-6-one,2,8-diamino-1,9-dihydro-9-(phenylmethyl)-; 8-Amino-9-benzyl-guanine; 8-ABG; 2,8-diamino-9-benzyl-3H-purin-6-one; ACMC-20m3xx; AC1L2SFN; SCHEMBL6359274; CTK3J9334; ZINC16958226; BDBM50005799; AKOS030559033; NCI60_017833; 2-amino-9-benzyl-8-imino-7H-purin-6-ol; 2-Amino-9-benzyl-8-imino-8,9-dihydro-7H-purin-6-ol; 6H-Purin-6-one,
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 256.26
Logarithm of the Partition Coefficient (xlogp) 0.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H12N6O
IUPAC Name
2,8-diamino-9-benzyl-1H-purin-6-one
Canonical SMILES
C1=CC=C(C=C1)CN2C3=C(C(=O)NC(=N3)N)N=C2N
InChI
InChI=1S/C12H12N6O/c13-11-16-9-8(10(19)17-11)15-12(14)18(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,14,15)(H3,13,16,17,19)
InChIKey
DPDYTYOWSIRPMB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135408972
CAS Number
100890-94-6
TTD ID
D0Z3OD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Purine nucleoside phosphorylase (PNP) TTMCF1Y PNPH_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Purine nucleoside phosphorylase (PNP) DTT PNP 3.67E-04 1.95 2.55
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Expression of human malaria parasite purine nucleoside phosphorylase in host enzyme-deficient erythrocyte culture. Enzyme characterization and identification of novel inhibitors. J Biol Chem. 1986 Sep 5;261(25):11667-73.