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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.