Details of the Drug

General Information of Drug (ID: DML35GB)

Drug Name
N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE
Synonyms
N~3~-(3-Pyridin-3-Ylbenzyl)pyridine-2,3-Diamine; 2ohr; SCHEMBL8264924; CHEMBL220346; BDBM15782; 3-Substituted 2-Aminopyridine 6a; ZINC10339547; DB07284; 3-N-{[3-(pyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine
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) 276.34
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H16N4
IUPAC Name
3-N-[(3-pyridin-3-ylphenyl)methyl]pyridine-2,3-diamine
Canonical SMILES
C1=CC(=CC(=C1)C2=CN=CC=C2)CNC3=C(N=CC=C3)N
InChI
InChI=1S/C17H16N4/c18-17-16(7-3-9-20-17)21-11-13-4-1-5-14(10-13)15-6-2-8-19-12-15/h1-10,12,21H,11H2,(H2,18,20)
InChIKey
NQSBHBFOOVYRNM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11701820
DrugBank ID
DB07284
TTD ID
D08HZD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Beta-secretase (BACE) TT8JRS7 NOUNIPROTAC 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
Beta-secretase (BACE) DTT NO-GeName 6.98E-04 1.03 2.84
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.