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
CHEBI:63059
CAS Number
79813-69-7
DrugBank ID
DB07711
TTD ID
D0V4WB

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.