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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
CAS Number: 83285-83-0
TTD ID: D0S4BK

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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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

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