Aptiganel Hydrochloride
Basic information
- CAS
137160-11-3- Standard SMILES
CCc1cccc(N(C)C(N)=Nc2cccc3ccccc23)c1.Cl- InChIKey
CKAKVKWRMCAYJD-UHFFFAOYSA-N- Molecular formula
- C20H22ClN3
- Average molar mass
- 339.9 g/mol
- Monoisotopic mass
- 339.1502254
Overview
See also: Aptiganel (has active moiety).
Names & identifiers
- Preferred name
- Aptiganel Hydrochloride
- IUPAC
- 1-(3-ethylphenyl)-1-methyl-2-naphthalen-1-ylguanidine;hydrochloride
- English name
- CNS-1102
- Molecular formula
- C20H21N3
- Molecular weight
- 339.86
Names & synonyms
Cerestat137160-11-3APTIGANEL HYDROCHLORIDEAptiganel HClCNS-1102DTXSID904576240PWH14OXWCNS1102N-(1-Naphthyl)-N'-(3-ethylphenyl)-N'-methylguanidine hclDTXCID7025762RefChem:113565Cns 1102
Show more names
EN1033aptiganelGuanidine, N-(3-ethylphenyl)-N-methyl-N'-1-naphthalenyl-, monohydrochlorideGuanidine,N-(3-ethylphenyl)-N-methyl-N'-1-naphthalenyl-, hydrochloride (1:1)
Aptiganel hydrochloride [USAN]Aptiganel (hydrochloride)1-(3-Ethylphenyl)-1-methyl-3-(naphthalen-1-yl)guanidine hydrochlorideNCGC00093759-011-(3-ethylphenyl)-1-methyl-2-naphthalen-1-ylguanidine;hydrochlorideCHEMBL5540541-(m-Ethylphenyl)-1-methyl-3-(1-naphthyl)guanidine monohydrochlorideGuanidine, N-(3-ethylphenyl)-N-methyl-N'-1-naphthalenyl, monohydrochloride
Database identifiers
- CAS
137160-11-3- PubChem CID
- 60839
- DTXSID
DTXSID9045762- ChEMBL
CHEMBL554054- UNII
- 40PWH14OXW
Properties
Computed structural properties
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 406
Physicochemical properties
- Melting point
- 223 · 223-225°
- storage temp.
- 2 · 2-8°C
- solubility
- 2 O: · H2O: 17 mg/mL, soluble
- form
- solid
- color
- white
- Water Solubility
- 50 mM · Water: 50 mM
- InChI
- 1S/C20H21N3.ClH/c1-3-15-8-6-11-17(14-15)23(2)20(21)22-19-13-7-10-16-9-4-5-12-18(16)19;/h4-14H,3H2,1-2H3,(H2,21,22);1H
- InChIKey
- CKAKVKWRMCAYJD-UHFFFAOYSA-N
- SMILES
- Cl[H].CCc1cccc(c1)N(C)C(=N)Nc2cccc3ccccc23
- FDA UNII
- 40 PWH14OXW · 40PWH14OXW
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Safety Statements
- 23 · 23-24/25
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- safety_code
- 23-24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Drugs that bind to but do not activate excitatory amino acid receptors, thereby blocking the actions of agonists.
Drugs intended to prevent damage to the brain or spinal cord from ischemia, stroke, convulsions, or trauma. Some must be administered before the event, but others may be effective for some time after. They act by a variety of mechanisms, but often directly or indirectly minimize the damage produced by endogenous excitatory amino acids.
Applications
UsesStroke and traumatic brain injury treatment (NMDA ion channel blocker).
UsesCerestat is a Potent and Noncompetitive NMDA receptor antagonist, Significantly reduced ischemic volume in rat focal cerebral ischemia model. (2). It is a neuroprotective, decreases contusion volume, reduced hemispheric swelling and ICP and also increases CPP. (3)
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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