Details of the Drug

General Information of Drug (ID: DMEFVPH)

Drug Name
Tiazofurin adenine dinucleotide
Synonyms
Tiazofurin adenine dinucleotide; TCAD; NSC 358285; Thiazole-4-carboxamide adenine dinucleotide; CHEMBL394276; 83285-83-0; Adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 2-beta-D-ribofuranosyl-4-thiazolecarboxamide; NSC358285; C19H25N7O14P2S; AC1L2KAD; BDBM19253; Tiazofurin Adenine Dinucleotide (TAD); LS-177745; [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
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): 5 Molecular Weight (mw) 669.5
Logarithm of the Partition Coefficient (xlogp) -5.8
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 20
Chemical Identifiers
Formula
C19H25N7O14P2S
IUPAC Name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Canonical SMILES
C1=C(N=C(S1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
InChI
InChI=1S/C19H25N7O14P2S/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)/t7-,8-,10-,11-,12-,13-,14-,19-/m1/s1
InChIKey
INQLNSVYIFCUML-QZTLEVGFSA-N
Cross-matching ID
PubChem CID
73680
ChEBI ID
CHEMBL394276
CAS Number
83285-83-0
TTD ID
D0S4BK
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Amidophosphoribosyltransferase (PPAT) TTZFTY4 PUR1_HUMAN Inhibitor [1]
Inosine-5'-monophosphate dehydrogenase 2 (IMPDH2) TTTB4UP IMDH2_HUMAN Inhibitor [1]
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References

1 Dual inhibitors of inosine monophosphate dehydrogenase and histone deacetylases for cancer treatment. J Med Chem. 2007 Dec 27;50(26):6685-91.