General Information of the Compound
Compound ID
CP0223802
Compound Name
N'-[[3-(aminomethyl)phenyl]methyl]ethanimidamide
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Synonyms
W 1400
1400W
14W
180001-34-7
AC1L1BGT
AC1Q4SXP
Bio1_001405
CHEBI:90721
CHEMBL107251
CHEMBL544788
Lopac-W-4262
Lopac0_001258
N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE
N-(3-(Aminomethyl)Benzyl)Acetamidine
N-(3-(Aminomethyl)benzyl)acetamidine
N-(3-(aminomethyl)-benzyl)acetamidine
N-(3-(aminomethyl)benzyl)-acetamidine
N-(3-(aminomethyl)benzyl)acetimidamide
N-(3-Aminomethyl-benzyl)-acetamidine
N-[[3-(Aminomethyl)phenyl]methyl]ethanimidamide
N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide
RODUKNYOEVZQPR-UHFFFAOYSA-N
SCHEMBL4467
Tocris-1415
W 1400
n-[3-(aminomethyl)benzyl]acetamidine
n-[3-(aminomethyl)benzyl]ethanimidamide
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Structure
Formula
C10H15N3
Molecular Weight
177.251
Canonical SMILES
CC(N)=NCc1cccc(CN)c1
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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)
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InChIKey
RODUKNYOEVZQPR-UHFFFAOYSA-N
Physicochemical Property
logP
1.0224
Rotatable Bonds
3
Heavy Atom Count
13
Polar Areas
64.4
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
13

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 1433
SID: 14748283
ChEMBL ID
CHEMBL107251
DrugBank ID
DB02044
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01472, Nitric oxide synthase, inducible
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1 Homo sapiens (Human)  1
1
IC50 = 330 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 8.4 nM
Clinical Information about the Compound
Drug 1 ( 1400W )
Drug Name 1400W
Target(s)
Nitric-oxide synthase endothelial (NOS3)
Inhibitor
Nitric-oxide synthase inducible (NOS2)
Inhibitor
Nitric-oxide synthase brain (NOS1)
Inhibitor