Basic information
- CAS
180001-34-7- Standard SMILES
CC(N)=NCc1cccc(CN)c1- InChIKey
RODUKNYOEVZQPR-UHFFFAOYSA-N- Molecular formula
- C10H15N3
- Average molar mass
- 177.25 g/mol
- Monoisotopic mass
- 177.12659749
Overview
N-[3-(aminomethyl)benzyl]acetamidine is an aralkylamine that is Nbenzylacetamidine substituted at position 3 on the benzene ring by an aminomethyl group. An inhibitor of nitric oxide synthase. It has a role as a geroprotector, an angiogenesis inhibitor and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an aralkylamine, a carboxamidine and a primary amino compound.
Names & identifiers
- Preferred name
- N-(3-(aminomethyl)benzyl)acetamidine
- IUPAC
- N'-[[3-(aminomethyl)phenyl]methyl]ethanimidamide
- English name
- 1400W
- Molecular formula
- C10H15N3
- Molecular weight
- 177.25
Names & synonyms
180001-34-71400WN-(3-(AMINOMETHYL)BENZYL)ACETAMIDINEn-[3-(aminomethyl)benzyl]acetamidineW 1400M1VB8VP8OHN'-[[3-(aminomethyl)phenyl]methyl]ethanimidamideCHEBI:90721DTXSID201290729N'-((3-(aminomethyl)phenyl)methyl)ethanimidamide(E)-N'-((3-(aminomethyl)phenyl)methyl)ethenimidamide(E)-N'-{[3-(aminomethyl)phenyl]methyl}ethenimidamide
Show more names
1400W DIHYDROCHLORIDE400WN-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE 2HCLEthanimidamide, N-[[3-(aminomethyl)phenyl]methyl]-N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE, DIHYDROCHLORIDEN-[[3-(AMINOMETHYL)PHENYL]METHYL]-ETHANIMIDAMIDE DIHYDROCHLORIDE
RefChem:78703DTXCID901451108N-{[3-(aminomethyl)phenyl]methyl}ethanimidamideN-(3-(aminomethyl)benzyl)acetimidamideCHEMBL1072511400W (dihydrochloride)1400 WN-((3-(aminomethyl)phenyl)methyl)ethanimidamide
Database identifiers
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 64.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 177
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 208 · 208-220 °C
- Boiling point
- 301.7 · 301.7±44.0 °C(Predicted)
- Density
- 1.09 · 1.09±0.1 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- DMSO, Methanol, Water
- pka
- 11.33 · 11.33±0.50(Predicted)
- form
- solid
- color
- White to Off-White
- FDA UNII
- 1 VB8VP8OH · M1VB8VP8OH
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- safety_code
- 22-24/25
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Applications
UsesA selective inducible nitric oxide synthase (iNOS) inhibitor. A long-acting human iNOS inhibitor possessing an IC50 value of 2.0uM
Uses1400W selectively inhibits inducible nitric oxide synthase. W 1400 has been implicated to prevent Doxorubicin and Trastuzumab induced cardiotoxicity.
Suppliers21 total
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
怀化市冰峰化工有限公司0745-2866851 17711757908 · [email protected]
Ascent Scientific4401179829988 · [email protected]
学研惠（武汉）科技有限公司15727060112 · [email protected]
Zhejiang J&C Biological Technology Co.,Limited+1-2135480471 · [email protected]
上海瀚香生物科技有限公司177-54423994 17754423994 · [email protected]
广州致雅医药科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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