-
N'-{6-chloro-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-9-carbonyl}-3-(pyridin-4-yl)propanehydrazide hydrochloride
-
ChemBase ID:
177642
-
Molecular Formular:
C22H20Cl2N4O3
-
Molecular Mass:
459.3252
-
Monoisotopic Mass:
458.09124588
-
SMILES and InChIs
SMILES:
c12c(Oc3c(N(C1)C(=O)NNC(=O)CCc1ccncc1)cc(cc3)Cl)cccc2.Cl
Canonical SMILES:
O=C(NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2)CCc1ccncc1.Cl
InChI:
InChI=1S/C22H19ClN4O3.ClH/c23-17-6-7-20-18(13-17)27(14-16-3-1-2-4-19(16)30-20)22(29)26-25-21(28)8-5-15-9-11-24-12-10-15;/h1-4,6-7,9-13H,5,8,14H2,(H,25,28)(H,26,29);1H
InChIKey:
ORMHJTXDPDGKIS-UHFFFAOYSA-N
-
Cite this record
CBID:177642 http://www.chembase.cn/molecule-177642.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N'-{6-chloro-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-9-carbonyl}-3-(pyridin-4-yl)propanehydrazide hydrochloride
|
|
|
IUPAC Traditional name
|
N'-{6-chloro-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-9-carbonyl}-3-(pyridin-4-yl)propanehydrazide hydrochloride
|
|
|
Synonyms
|
8-Chloro-dibenz[b,f][1,4]oxazepine-10(11H)-carboxylic Acid 2-[1-Oxo-3-(4-pyridinyl)propyl]hydrazide Hydrochloride
|
SC 51089
|
SC-51089
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
9.382773
|
H Acceptors
|
3
|
H Donor
|
2
|
LogD (pH = 5.5)
|
2.9521945
|
LogD (pH = 7.4)
|
3.0630846
|
Log P
|
3.0688226
|
Molar Refractivity
|
112.3457 cm3
|
Polarizability
|
43.250046 Å3
|
Polar Surface Area
|
83.56 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
DETAILS
DETAILS
TRC
Toronto Research Chemicals -
S199860
|
A selective EP1 prostanoid receptor antagonist that attenuates prostaglandin E2-induced neuronal cell death in vitro and slows tumor growth in vivo. Its neuroprotective effect may potentially have therapeutic application in human stroke. |
PATENTS
PATENTS
PubChem Patent
Google Patent