Details of the Drug

General Information of Drug (ID: DMHRME4)

Drug Name

Alpha,beta-methylene-dATP

Synonyms

CHEMBL1162297; 2'-Deoxy-5'-O-[(S)-Hydroxy{[(S)-Hydroxy(Phosphonooxy)phosphoryl]methyl}phosphoryl]adenosine; alpha,beta-methylene-dATP; F2A

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): 3

Molecular Weight (mw)

489.21

Logarithm of the Partition Coefficient (xlogp)

-4.5

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

15

Chemical Identifiers

Formula: C11H18N5O11P3
IUPAC Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid
Canonical SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O
InChI: InChI=1S/C11H18N5O11P3/c12-10-9-11(14-3-13-10)16(4-15-9)8-1-6(17)7(26-8)2-25-28(18,19)5-29(20,21)27-30(22,23)24/h3-4,6-8,17H,1-2,5H2,(H,18,19)(H,20,21)(H2,12,13,14)(H2,22,23,24)/t6-,7+,8+/m0/s1
InChIKey: XETARULVTCYJAN-XLPZGREQSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Herpes simplex virus DNA polymerase UL30 (HSV UL30)	TTIU7X1	DPOL_HHV11	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Alpha,beta-methylene-2'-deoxynucleoside 5'-triphosphates as noncleavable substrates for DNA polymerases: isolation, characterization, and stability... J Med Chem. 2008 Oct 23;51(20):6460-70.