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]
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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: CHEBI:90721
CAS Number: 180001-34-7
DrugBank ID: DB02044
TTD ID: D0AO5D

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 Interaction Atlas (MIA)

MIA Detail

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 inducible (NOS2)	DTT	NOS2	4.24E-02	-0.27	-0.88

Molecular Expression Atlas (MEA)

MEA Detail

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.