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
• #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 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

References

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