Home > Compound List > Compound details
114719-57-2(anhydrous) molecular structure
click picture or here to close

20-oxo-3,13λ5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-13-ylium hydrate chloride

ChemBase ID: 153150
Molecular Formular: C18H13ClN2O2
Molecular Mass: 324.76102
Monoisotopic Mass: 324.06655535
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1cc[n+]3c(c1[nH]2)C(=O)c1c3cccc1.O.[Cl-]
Canonical SMILES:
O=C1c2c3[nH]c4c(c3cc[n+]2c2c1cccc2)cccc4.O.[Cl-]
InChI:
InChI=1S/C18H10N2O.ClH.H2O/c21-18-13-6-2-4-8-15(13)20-10-9-12-11-5-1-3-7-14(11)19-16(12)17(18)20;;/h1-10H;1H;1H2
InChIKey:
WPIOPGXRERNYSI-UHFFFAOYSA-N

Cite this record

CBID:153150 http://www.chembase.cn/molecule-153150.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
20-oxo-3,13λ5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-13-ylium hydrate chloride
IUPAC Traditional name
20-oxo-3,13λ5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-13-ylium hydrate chloride
Synonyms
12,13-Dihydro-13-oxopyrido[1,2-a:3,4-b′]diindol-5-ium chloride
Fascaplysine hydrate
Fascaplysin chloride hydrate
Fascaplysine 水合物
CAS Number
114719-57-2(anhydrous)
MDL Number
MFCD09752600
PubChem SID
162247290
PubChem CID
71311597

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
F7804 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311597 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.249395  H Acceptors
H Donor LogD (pH = 5.5) 0.37564498 
LogD (pH = 7.4) 0.37511316  Log P 0.37565178 
Molar Refractivity 91.9626 cm3 Polarizability 34.161068 Å3
Polar Surface Area 36.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ~20 mg/mL expand Show data source
H2O: <2 mg/mL expand Show data source
Apperance
brick red solid expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C18H11ClN2O · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - F7804 external link
Biochem/physiol Actions
Originally isolated from the marine sponge Thorectandra sp., fascaplysin chloride is a selective, potent inhibitor of cyclin dependent kinase 4/cyclin D1 (IC50 = 0.35 μM). It is significantly less selective for Cdk6/D1 (IC50 = 3.4 μM) and not selective for the other Cdks and tyrosine kinases.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle