Details of the Drug

General Information of Drug (ID: DMK846H)

Drug Name
HEPT
Synonyms
HEPT; 6-Hept; HMPTT; 123027-56-5; 1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE; 1-((2-Hydroxyethoxy)methyl)-6-(phenylthio)thymine; 1-[(2-Hydroxyethoxy)methyl]-6-(phenylthio)thymine; CHEMBL31871; CHEBI:43060; 1-((2-Hydroxyethoxy)methyl)-6-phenylthiothymine; 1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine; 1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)pyrimidine-2,4(1H,3H)-dione; 1-((2-Hydroxyethoxy)methyl)-5-methyl-6-(phenylthio)-2,4(1H,3H)-pyrimidinedione
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 308.35
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C14H16N2O4S
IUPAC Name
1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanylpyrimidine-2,4-dione
Canonical SMILES
CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)
InChIKey
HDMHBHNRWDNNCD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
64993
ChEBI ID
CHEBI:43060
CAS Number
123027-56-5
DrugBank ID
DB07892
TTD ID
D0UO3I

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Human immunodeficiency virus Reverse transcriptase (HIV RT) TT84ETX POL_HV1B1 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 5-Alkyl-2-[(aryl and alkyloxylcarbonylmethyl)thio]-6-(1-naphthylmethyl) pyrimidin-4(3H)-ones as an unique HIV reverse transcriptase inhibitors of S... Bioorg Med Chem Lett. 2004 Jun 21;14(12):3173-6.