Details of the Drug

General Information of Drug (ID: DMF7JPO)

Drug Name
5'-Deoxy-5'-(N,N-dimethylamino)adenosine
Synonyms
5'-Deoxy-5'-(Dimethylamino)adenosine; 5'-Deoxy-5'-(N,N-dimethylamino)adenosine; SCHEMBL952928; CHEMBL472733; AdoMet substrate analogue, 23b; BDBM28453; SLNWRDWGFHZRAQ-WOUKDFQISA-N; ZINC40914070; (2R,3R,4S,5R)-2-(6-amino-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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 294.31
Logarithm of the Partition Coefficient (xlogp) -0.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C12H18N6O3
IUPAC Name
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(dimethylamino)methyl]oxolane-3,4-diol
Canonical SMILES
CN(C)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C12H18N6O3/c1-17(2)3-6-8(19)9(20)12(21-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,19-20H,3H2,1-2H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKey
SLNWRDWGFHZRAQ-WOUKDFQISA-N
Cross-matching ID
PubChem CID
25231309
TTD ID
D03OLX

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 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
S-adenosylmethionine decarboxylase proenzyme (AMD1) DTT AMD1 4.41E-05 0.37 0.61
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.