Details of the Drug

General Information of Drug (ID: DMYIZBK)

Drug Name
3-(6-Amino-purin-9-yl)-6-o-tolyl-hexan-2-ol
Synonyms CHEMBL42063; 3-(6-Amino-purin-9-yl)-6-o-tolyl-hexan-2-ol; SCHEMBL7458391; BDBM50070641; (2S,3R)-3-(6-Amino-purin-9-yl)-6-o-tolyl-hexan-2-ol
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 325.4
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H23N5O
IUPAC Name
(2S,3R)-3-(6-aminopurin-9-yl)-6-(2-methylphenyl)hexan-2-ol
Canonical SMILES
CC1=CC=CC=C1CCC[C@H]([C@H](C)O)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C18H23N5O/c1-12-6-3-4-7-14(12)8-5-9-15(13(2)24)23-11-22-16-17(19)20-10-21-18(16)23/h3-4,6-7,10-11,13,15,24H,5,8-9H2,1-2H3,(H2,19,20,21)/t13-,15+/m0/s1
InChIKey
GLTLCSYYROAISP-DZGCQCFKSA-N
Cross-matching ID
PubChem CID
9862110
TTD ID
D0KC9E

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine deaminase (ADA) TTLP57V ADA_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Adenosine deaminase inhibitors: synthesis and biological evaluation of unsaturated, aromatic, and oxo derivatives of (+)-erythro-9-(2'S-hydroxy-3'R... J Med Chem. 2000 Nov 30;43(24):4694-700.