Details of the Drug

General Information of Drug (ID: DMKXNP0)

Drug Name
6-(2-Phenylsulfanyl-ethyl)-pteridine-2,4-diamine
Synonyms CHEMBL50379; 6-(2-phenylsulfanylethyl)pteridine-2,4-diamine; AC1L9YC2; 6-(2-Phenylsulfanyl-ethyl)-pteridine-2,4-diamine; BDBM50127151; 2,4-Pteridinediamine, 6-[2-(phenylthio)ethyl]-
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) 298.37
Topological Polar Surface Area (xlogp) 1.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C14H14N6S
IUPAC Name
6-(2-phenylsulfanylethyl)pteridine-2,4-diamine
Canonical SMILES
C1=CC=C(C=C1)SCCC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C14H14N6S/c15-12-11-13(20-14(16)19-12)17-8-9(18-11)6-7-21-10-4-2-1-3-5-10/h1-5,8H,6-7H2,(H4,15,16,17,19,20)
InChIKey
OVPXUMDQGFGLQK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
504032
TTD ID
D0V1UL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Polypeptide deformylase (PDF) TT9SL3Q DEFM_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Polypeptide deformylase (PDF) DTT PDF 8.87E-16 -0.54 -0.86
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Further studies on 2,4-diamino-5-(2',5'-disubstituted benzyl)pyrimidines as potent and selective inhibitors of dihydrofolate reductases from three ... J Med Chem. 2003 Apr 24;46(9):1726-36.
2 Transformation with human dihydrofolate reductase renders malaria parasites insensitive to WR99210 but does not affect the intrinsic activity of proguanil. Proc Natl Acad Sci U S A. 1997 Sep 30;94(20):10931-6.
3 The fight against drug-resistant malaria: novel plasmodial targets and antimalarial drugs. Curr Med Chem. 2008;15(2):161-71.
4 Hughes B: 2009 FDA drug approvals. Nat Rev Drug Discov. 2010 Feb;9(2):89-92.
5 Novel Saccharomyces cerevisiae screen identifies WR99210 analogues that inhibit Mycobacterium tuberculosis dihydrofolate reductase. Antimicrob Agents Chemother. 2002 Nov;46(11):3362-9.
6 Expression and characterization of recombinant human-derived Pneumocystis carinii dihydrofolate reductase. Antimicrob Agents Chemother. 2000 Nov;44(11):3092-6.
7 Three-dimensional structure of M. tuberculosis dihydrofolate reductase reveals opportunities for the design of novel tuberculosis drugs. J Mol Biol. 2000 Jan 14;295(2):307-23.
8 Mutant Gly482 and Thr482 ABCG2 mediate high-level resistance to lipophilic antifolates. Cancer Chemother Pharmacol. 2006 Dec;58(6):826-34.
9 Loss of folylpoly-gamma-glutamate synthetase activity is a dominant mechanism of resistance to polyglutamylation-dependent novel antifolates in multiple human leukemia sublines. Int J Cancer. 2003 Feb 20;103(5):587-99.