Details of the Drug

General Information of Drug (ID: DM4JQCR)

Drug Name
(2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol
Synonyms
CHEMBL296435; (2S,3R)-EHNA; CHEBI:63059; (2S,3R)-3-(6-aminopurin-9-yl)nonan-2-ol; 79813-69-7; (S,R)-6-amino-beta-hexyl-alpha-methyl-9H-purine-9-ethanol; HWC 46; 2z7g; AC1L3ZQL; (+)-erythro-9-(2-Hydroxy-3-nonyl)adenine; SCHEMBL1742728; CTK2H9986; BDBM28393; IOSAAWHGJUZBOG-WDEREUQCSA-N; ZINC1558334; EH9; (S-(R*,S*))-6-Amino-beta-hexyl-alpha-methyl-9H-purine-9-ethanol; AKOS030531307; 9H-Purine-9-ethanol, 6-amino-beta-hexyl-alpha-methyl-, (S-(R*,S*))-; DB07711
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) 277.37
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C14H23N5O
IUPAC Name
(2S,3R)-3-(6-aminopurin-9-yl)nonan-2-ol
Canonical SMILES
CCCCCC[C@H]([C@H](C)O)N1C=NC2=C(N=CN=C21)N
InChI
InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1
InChIKey
IOSAAWHGJUZBOG-WDEREUQCSA-N
Cross-matching ID
PubChem CID
149790
ChEBI ID
CHEMBL296435
CAS Number
79813-69-7
DrugBank ID
DB07711
TTD ID
D0V4WB
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.