Details of the Drug

General Information of Drug (ID: DMOCQ9I)

Drug Name
N~3~-BENZYLPYRIDINE-2,3-DIAMINE
Synonyms
N3-benzylpyridine-2,3-diamine; 79707-12-3; N~3~-Benzylpyridine-2,3-Diamine; N3-BENZYL-PYRIDINE-2,3-DIAMINE; 2-amino-3-benzylaminopyridine; 3-N-benzylpyridine-2,3-diamine; N~3~-Benzyl-2,3-pyridinediamine; aminopyridine 3; N'-benzylpyridine-2,3-diamine; 2ohm; 2,3-Pyridinediamine, N3-(phenylmethyl)-; CHEMBL435747; SCHEMBL11069733; CTK5E7044; BDBM15781; DTXSID40439234; 3-Substituted 2-Aminopyridine 5; MUKAGFLFIMVSQN-UHFFFAOYSA-N; MolPort-008-154-365; ALBB-013372; ZINC10339550; 9869AE; AKOS005174206; MCULE-5416742943; DB07281
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) 199.25
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C12H13N3
IUPAC Name
3-N-benzylpyridine-2,3-diamine
Canonical SMILES
C1=CC=C(C=C1)CNC2=C(N=CC=C2)N
InChI
InChI=1S/C12H13N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H2,13,14)
InChIKey
MUKAGFLFIMVSQN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10397869
CAS Number
79707-12-3
DrugBank ID
DB07281
TTD ID
D0A0RO

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.