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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
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ChemBase ID:
153150
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Molecular Formular:
C18H13ClN2O2
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Molecular Mass:
324.76102
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Monoisotopic Mass:
324.06655535
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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
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Cite this record
CBID:153150 http://www.chembase.cn/molecule-153150.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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12,13-Dihydro-13-oxopyrido[1,2-a:3,4-b′]diindol-5-ium chloride
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Fascaplysine hydrate
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Fascaplysin chloride hydrate
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Fascaplysine 水合物
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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10.249395
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H Acceptors
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1
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H Donor
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1
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LogD (pH = 5.5)
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0.37564498
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LogD (pH = 7.4)
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0.37511316
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Log P
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0.37565178
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Molar Refractivity
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91.9626 cm3
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Polarizability
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34.161068 Å3
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Polar Surface Area
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36.74 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
F7804
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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. |
PATENTS
PATENTS
PubChem Patent
Google Patent