Details of the Drug

General Information of Drug (ID: DMOHSY0)

• Drug Name: 5'-Deoxy-5'-(N,N-dimethylamino)-8-methyladenosine
• Synonyms: 5'-deoxy-5'-(dimethylamino)-8-methyladenosine; SCHEMBL955366; 5'-Deoxy-5'-(N,N-dimethylamino)-8-methyladenosine; CHEMBL516214; AdoMet substrate analogue, 23a; BDBM28452; BDRUNDKEQQVJJG-QYVSTXNMSA-N; (2R,3R,4S,5R)-2-(6-amino-8-methyl-9H-purin-9-yl)-5-[(dimethylamino)methyl]oxolane-3,4-diol

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); 308.34
  Logarithm of the Partition Coefficient (xlogp); -1.2
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C13H20N6O3
  IUPAC Name: (2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[(dimethylamino)methyl]oxolane-3,4-diol
  Canonical SMILES: CC1=NC2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CN(C)C)O)O)N
  InChI: InChI=1S/C13H20N6O3/c1-6-17-8-11(14)15-5-16-12(8)19(6)13-10(21)9(20)7(22-13)4-18(2)3/h5,7,9-10,13,20-21H,4H2,1-3H3,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
  InChIKey: BDRUNDKEQQVJJG-QYVSTXNMSA-N
• Cross-matching ID:
  PubChem CID: 25231308
  TTD ID: D0YM6B

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
S-adenosylmethionine decarboxylase proenzyme (AMD1)	TTBFROQ	DCAM_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
S-adenosylmethionine decarboxylase proenzyme (AMD1)	DTT	AMD1	4.41E-05	0.37	0.61

References

• [1] New insights into the design of inhibitors of human S-adenosylmethionine decarboxylase: studies of adenine C8 substitution in structural analogues ... J Med Chem. 2009 Mar 12;52(5):1388-407.