Details of the Drug

General Information of Drug (ID: DMPZS80)

Drug Name

Alpha,beta-methylene-dGTP

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

505.21

Logarithm of the Partition Coefficient (xlogp)

-5.7

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

14

Chemical Identifiers

Formula: C11H18N5O12P3
IUPAC Name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-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=C2N=C(NC3=O)N)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O
InChI: InChI=1S/C11H18N5O12P3/c12-11-14-9-8(10(18)15-11)13-3-16(9)7-1-5(17)6(27-7)2-26-29(19,20)4-30(21,22)28-31(23,24)25/h3,5-7,17H,1-2,4H2,(H,19,20)(H,21,22)(H2,23,24,25)(H3,12,14,15,18)/t5-,6+,7+/m0/s1
InChIKey: JTBKCZGNQPBEJY-RRKCRQDMSA-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.