Details of the Drug

General Information of Drug (ID: DM0LR7G)

• Drug Name: FLUORO-NEPLANOCIN A
• Synonyms: CHEMBL64718; (1s,2r,5s)-5-(6-amino-9h-purin-9-yl)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol; FLUORO-NEPLANOCIN A; AC1LAYBA; SCHEMBL9215628; ZINC3801483; BDBM50144206; KB-77273; 5-(6-Amino-purin-9-yl)-4-fluoro-3-hydroxymethyl-cyclopent-3-ene-1,2-diol; (1S,2R,5S)-5-(6-aminopurin-9-yl)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 281.24
  Logarithm of the Partition Coefficient (xlogp); -2.2
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C11H12FN5O3
  IUPAC Name: (1S,2R,5S)-5-(6-aminopurin-9-yl)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
  Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H](C(=C3F)CO)O)O)N
  InChI: InChI=1S/C11H12FN5O3/c12-5-4(1-18)8(19)9(20)7(5)17-3-16-6-10(13)14-2-15-11(6)17/h2-3,7-9,18-20H,1H2,(H2,13,14,15)/t7-,8-,9+/m1/s1
  InChIKey: RWUXFWACUXDNKY-HLTSFMKQSA-N
• Cross-matching ID:
  PubChem CID: 498018
  ChEBI ID: CHEMBL64718
  TTD ID: D0O2CM
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosylhomocysteinase (AHCY)	TTE2KUJ	SAHH_HUMAN	Inhibitor	[1]

References

• [1] Synthesis of 5'-substituted fluoro-neplanocin A analogues: importance of a hydrogen bonding donor at 5'-position for the inhibitory activity of S-a... Bioorg Med Chem Lett. 2004 Nov 15;14(22):5641-4.