Details of the Drug

General Information of Drug (ID: DMNGSQK)

Drug Name
N*4*-Benzyl-6-chloro-pyrimidine-2,4-diamine
Synonyms
91066-67-0; CHEMBL158113; N4-Benzyl-6-chloropyrimidine-2,4-diamine; N~4~-benzyl-6-chloropyrimidine-2,4-diamine; 4-N-benzyl-6-chloropyrimidine-2,4-diamine; N~4~-benzyl-6-chloro-2,4-pyrimidinediamine; 2,4-Pyrimidinediamine, 6-chloro-N4-(phenylmethyl)-; N*4*-Benzyl-6-chloro-pyrimidine-2,4-diamine; Oprea1_700029; AC1Q52S4; AC1LS938; SCHEMBL1319082; CTK6G7145; DTXSID50363293; GXNJAZPAQIPYMJ-UHFFFAOYSA-N; MolPort-001-843-083; KS-00003D1N; ALBB-022867; ZINC1398022; SBB098322; BDBM50022150; AKOS015993366
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) 234.68
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C11H11ClN4
IUPAC Name
4-N-benzyl-6-chloropyrimidine-2,4-diamine
Canonical SMILES
C1=CC=C(C=C1)CNC2=CC(=NC(=N2)N)Cl
InChI
InChI=1S/C11H11ClN4/c12-9-6-10(16-11(13)15-9)14-7-8-4-2-1-3-5-8/h1-6H,7H2,(H3,13,14,15,16)
InChIKey
GXNJAZPAQIPYMJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1484270
CAS Number
91066-67-0
TTD ID
D02GNX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
DNA topoisomerase (TOP) TT2GPK3 NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Inhibitors of Bacillus subtilis DNA polymerase III. Influence of modifications in the pyrimidine ring of anilino- and (benzylamino)pyrimidines. J Med Chem. 1986 May;29(5):676-81.