Details of the Drug

General Information of Drug (ID: DM8JQEO)

Drug Name
N*1*-(5-Methyl-2-nitro-phenyl)-butane-1,4-diamine
Synonyms CHEMBL89454; 1,4-Butanediamine, N1-(5-methyl-2-nitrophenyl)-; N*1*-(5-Methyl-2-nitro-phenyl)-butane-1,4-diamine; BDBM50065369; AKOS018628293
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) 223.27
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C11H17N3O2
IUPAC Name
N'-(5-methyl-2-nitrophenyl)butane-1,4-diamine
Canonical SMILES
CC1=CC(=C(C=C1)[N+](=O)[O-])NCCCCN
InChI
InChI=1S/C11H17N3O2/c1-9-4-5-11(14(15)16)10(8-9)13-7-3-2-6-12/h4-5,8,13H,2-3,6-7,12H2,1H3
InChIKey
ANIBJVLRYPKMKX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10489277
TTD ID
D0IX0N

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nitric-oxide synthase brain (NOS1) TTZUFI5 NOS1_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
Nitric-oxide synthase brain (NOS1) DTT NOS1 5.20E-01 0.02 0.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Nitroaromatic amino acids as inhibitors of neuronal nitric oxide synthase. J Med Chem. 1998 Jul 2;41(14):2636-42.