Details of the Drug

General Information of Drug (ID: DMLZT64)

Drug Name
1400W
Synonyms
N-(3-(Aminomethyl)benzyl)acetamidine; N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE; 180001-34-7; N-(3-(aminomethyl)benzyl)-acetamidine; n-[3-(aminomethyl)benzyl]ethanimidamide; CHEMBL107251; CHEBI:90721; N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide; RODUKNYOEVZQPR-UHFFFAOYSA-N; n-[3-(aminomethyl)benzyl]acetamidine; N-(3-(aminomethyl)benzyl)acetimidamide; N-(3-Aminomethyl-benzyl)-acetamidine; CHEMBL544788; 14W; N-[[3-(Aminomethyl)phenyl]methyl]ethanimidamide; Bio1_001405; Tocris-1415; AC1Q4SXP; AC1L1BGT; Lopac-W-4262; W 1400; SCHEMBL4467; Lopac0_001258; W 1400; N-(3-(Aminomethyl)Benzyl)Acetamidine; N-(3-(aminomethyl)-benzyl)acetamidine
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) 177.25
Logarithm of the Partition Coefficient (xlogp) -0.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C10H15N3
IUPAC Name
N'-[[3-(aminomethyl)phenyl]methyl]ethanimidamide
Canonical SMILES
CC(=NCC1=CC=CC(=C1)CN)N
InChI
InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)
InChIKey
RODUKNYOEVZQPR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1433
ChEBI ID
CHEMBL107251
CAS Number
180001-34-7
UNII
M1VB8VP8OH
DrugBank ID
DB02044
TTD ID
D0AO5D
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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 [2]
Nitric-oxide synthase endothelial (NOS3) TTCM4B3 NOS3_HUMAN Inhibitor [2]
Nitric-oxide synthase inducible (NOS2) TTF10I9 NOS2_HUMAN Inhibitor [3]
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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 inducible (NOS2) DTT NOS2 4.24E-02 -0.27 -0.88
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5102).
2 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
3 1400W is a slow, tight binding, and highly selective inhibitor of inducible nitric-oxide synthase in vitro and in vivo. J Biol Chem. 1997 Feb 21;272(8):4959-63.