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937272-79-2 molecular structure
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(16E)-11-[2-(pyrrolidin-1-yl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene

ChemBase ID: 313150
Molecular Formular: C28H32N4O3
Molecular Mass: 472.57868
Monoisotopic Mass: 472.2474409
SMILES and InChIs

SMILES:
c1cnc2nc1c1cc(ccc1)COC/C=C/COCc1cc(ccc1OCCN1CCCC1)N2
Canonical SMILES:
C1/C=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nc(c3cc(CO1)ccc3)ccn2
InChI:
InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+
InChIKey:
HWXVIOGONBBTBY-ONEGZZNKSA-N

Cite this record

CBID:313150 http://www.chembase.cn/molecule-313150.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(16E)-11-[2-(pyrrolidin-1-yl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
IUPAC Traditional name
(16E)-11-[2-(pyrrolidin-1-yl)ethoxy]-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
Synonyms
Pacritinib (SB1518)
CAS Number
937272-79-2

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S8057 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.646381  H Acceptors
H Donor LogD (pH = 5.5) 1.4524626 
LogD (pH = 7.4) 3.1074808  Log P 4.5755377 
Molar Refractivity 139.4258 cm3 Polarizability 54.211563 Å3
Polar Surface Area 68.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
JAK expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

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