Details of the Drug

General Information of Drug (ID: DMN493F)

Drug Name
N-[Tosyl-D-Prolinyl]Amino-Ethanethiol
Synonyms N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL; TP2; AC1L9I3U; SCHEMBL4308892; DB03818; 1-[(4-methylphenyl)sulfonyl]-N-(2-sulfanylethyl)-D-prolinamide
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) 328.5
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C14H20N2O3S2
IUPAC Name
(2R)-1-(4-methylphenyl)sulfonyl-N-(2-sulfanylethyl)pyrrolidine-2-carboxamide
Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@@H]2C(=O)NCCS
InChI
InChI=1S/C14H20N2O3S2/c1-11-4-6-12(7-5-11)21(18,19)16-9-2-3-13(16)14(17)15-8-10-20/h4-7,13,20H,2-3,8-10H2,1H3,(H,15,17)/t13-/m1/s1
InChIKey
NWUYDTGYTUQMDG-CYBMUJFWSA-N
Cross-matching ID
PubChem CID
445503
DrugBank ID
DB03818
TTD ID
D0U0VO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Candida Thymidylate synthase (Candi TMP1) TTU6BFZ TYSY_CANAL Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.