Details of the Drug

General Information of Drug (ID: DMPAHJF)

Drug Name

Alpha,beta-methylene-dTTP

Synonyms

alpha,beta-CH2-DTTP; alpha,beta-methylene-dTTP; alpha,beta-Methylenedeoxythymidine 5'-triphosphate; CHEMBL1162299; 24716-71-0; Thymidine, 5'-O-(1,3,5,5-tetrahydroxy-4-oxa-1,3,5-triphosphapent-1-yl)-, P,P',P''-trioxide

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)

480.2

Logarithm of the Partition Coefficient (xlogp)

-5.2

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

13

Chemical Identifiers

Formula: C11H19N2O13P3
IUPAC Name: [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl-phosphonooxyphosphinic acid
Canonical SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O
InChI: InChI=1S/C11H19N2O13P3/c1-6-3-13(11(16)12-10(6)15)9-2-7(14)8(25-9)4-24-27(17,18)5-28(19,20)26-29(21,22)23/h3,7-9,14H,2,4-5H2,1H3,(H,17,18)(H,19,20)(H,12,15,16)(H2,21,22,23)/t7-,8+,9+/m0/s1
InChIKey: AFUOLHFRDGMFSB-DJLDLDEBSA-N

Cross-matching ID

PubChem CID: 15667207
CAS Number: 24716-71-0
TTD ID: D06CSI

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)

MIA Detail

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.