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115976-93-7 molecular structure
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N-[(1S)-1-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanamide; tris(trifluoromethanesulfonic acid)

ChemBase ID: 133457
Molecular Formular: C26H44F9N5O12S3
Molecular Mass: 885.8344888
Monoisotopic Mass: 885.20048885
SMILES and InChIs

SMILES:
CCCC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCCCNCCCCNCCCN.C(F)(F)(F)S(=O)(=O)O.C(F)(F)(F)S(=O)(=O)O.C(F)(F)(F)S(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)C(F)(F)F.OS(=O)(=O)C(F)(F)F.OS(=O)(=O)C(F)(F)F.CCCC(=O)N[C@H](C(=O)NCCCNCCCCNCCCN)Cc1ccc(cc1)O
InChI:
InChI=1S/C23H41N5O3.3CHF3O3S/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-6-16-26-14-4-3-13-25-15-5-12-24;3*2-1(3,4)8(5,6)7/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30);3*(H,5,6,7)/t21-;;;/m0.../s1
InChIKey:
QTCLKBFOFGTNMC-YDULTXHLSA-N

Cite this record

CBID:133457 http://www.chembase.cn/molecule-133457.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1S)-1-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanamide; tris(trifluoromethanesulfonic acid)
IUPAC Traditional name
N-[(1S)-1-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]butanamide; tris(trifluoromethanesulfonic acid)
Synonyms
PhTX-343
S-N-[3-[[4-[(3-Aminopropyl)amino]butyl]amino]propyl]-4-hydroxy-α-[(1-oxobutyl)amino]-benzenepropanamide tris-trifluoroacetate
Philanthotoxin 343 tris(trifluoroacetate) salt
CAS Number
115976-93-7
MDL Number
MFCD00661073
PubChem SID
162227734
24898266
PubChem CID
16219835

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P206 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219835 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.4000025  H Acceptors
H Donor LogD (pH = 5.5) -8.792369 
LogD (pH = 7.4) -6.345028  Log P -0.9947452 
Molar Refractivity 125.1272 cm3 Polarizability 49.234535 Å3
Polar Surface Area 128.51 Å2 Rotatable Bonds 21 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Bioassay(PubChem)
Solubility
methanol: >8 mg/mL (solutions should be freshly prepared.) expand Show data source
Apperance
light yellow-green solid expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
rat ... Chrm2(81645), Chrm3(24260) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P206 external link
Caution
Hygroscopic
Legal Information
Sold under license from Columbia University.
Reconstitution
Addition of 1 mL of solvent to vial yields a 1 mM solution.
Biochem/physiol Actions
Blocks NMDA-gated ion channels; synthetic analog of the wasp polyamine amide toxin δ-philanthotoxin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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