Details of the Drug

General Information of Drug (ID: DM8QJUH)

Drug Name
9-Hydroxypropyladenine, S-Isomer
Synonyms
(S)-1-(6-Amino-9H-purin-9-yl)propan-2-ol; 14047-27-9; 9-hydroxypropyladenine, s-isomer; (S)-9-(2-Hydroxypropyl)adenine; (2S)-1-(6-amino-9H-purin-9-yl)propan-2-ol; AC1L9HLO; Tenofovir Related Compound 9; S-9-(2-hydroxypropyl)adenine; SCHEMBL5810639; 9H-Purine-9-ethanol, 6-amino-alpha-methyl-, (alphaS)-; CTK8C2128; DTXSID60332177; MolPort-003-848-032; ZINC2046907; ANW-67863; 6827AA; DB03000; SC-43410; AK-82057; AJ-33425; KB-106920; TX-015702; (2S)-1-(6-aminopurin-9-yl)propan-2-ol; AX8236781; FT-0696938; ST24035731
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) 193.21
Logarithm of the Partition Coefficient (xlogp) -0.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C8H11N5O
IUPAC Name
(2S)-1-(6-aminopurin-9-yl)propan-2-ol
Canonical SMILES
C[C@@H](CN1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C8H11N5O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)/t5-/m0/s1
InChIKey
MJZYTEBKXLVLMY-YFKPBYRVSA-N
Cross-matching ID
PubChem CID
445210
CAS Number
14047-27-9
DrugBank ID
DB03000
TTD ID
D0R0EI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Thymidine kinase 1 (TK1) TTP3QRF KITH_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Thymidine kinase 1 (TK1) DTT TK1 1.14E-03 0.26 0.75
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.