Details of the Drug

General Information of Drug (ID: DM5CWM0)

Drug Name

2,5-didesoxy-3-ATP

Synonyms

2',5'-DD-3'-ATP; 2',5'-Dideoxyadenosine 3'-(Tetrahydrogen Triphosphate); ZDA; SCHEMBL375553; CHEMBL1162355; ZINC13829365; 2',5'-Dideoxyadenosine 3'-triphosphate; 2',5'-Dideoxyadenosine 3'-triphosphoric acid; (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-methyltetrahydrofuran-3-yl tetrahydrogen triphosphate

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): 2

Molecular Weight (mw)

475.18

Logarithm of the Partition Coefficient (xlogp)

-3.2

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

15

Chemical Identifiers

Formula: C10H16N5O11P3
IUPAC Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
Canonical SMILES: C[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI: InChI=1S/C10H16N5O11P3/c1-5-6(24-28(19,20)26-29(21,22)25-27(16,17)18)2-7(23-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7H,2H2,1H3,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t5-,6+,7-/m1/s1
InChIKey: ZJGUOEYCABTFNH-DSYKOEDSSA-N

Cross-matching ID

PubChem CID: 9934622
TTD ID: D00QYO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenylate cyclase (ADCY)	TT2QM9D	NOUNIPROTAC	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structure-based development of novel adenylyl cyclase inhibitors. J Med Chem. 2008 Aug 14;51(15):4456-64.