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
• #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 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

References

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