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AJ-3941

CAT: 0931-T70682-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T70682-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
143110-70-7
Target
Others
Related Pathways
Others
Bioactivity
AJ-3941 is a cerebrovascular-selective Ca2+ channel antagonist with anti-lipid peroxidative action. AJ-3941 may be useful in the treatment of cerebrovascular disorders.
Smiles
OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.Fc1ccc2C(N3CCN(C\C=C\c4ccccc4)CC3)c3ccccc3COc2c1
Molecular Formula
C35H35FN2O9
Molecular Weight
646.67
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

AJ 3941

structure given in first source

CAS Number143110-70-7
PubChem CID6439456
IUPAC Namebis((E)-but-2-enedioic acid);1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-[(E)-3-phenylprop-2-enyl]piperazine
Molecular FormulaC35H35FN2O9
Molecular Weight646.7
Topological Polar Surface Area165
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count47
Formal Charge0
Complexity703
SMILES
C1N(CCN(C1)C2C3=CC=CC=C3COC4=C2C=CC(=C4)F)C/C=C/C5=CC=CC=C5.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C27H27FN2O.2C4H4O4/c28-23-12-13-25-26(19-23)31-20-22-10-4-5-11-24(22)27(25)30-17-15-29(16-18-30)14-6-9-21-7-2-1-3-8-21;2*5-3(6)1-2-4(7)8/h1-13,19,27H,14-18,20H2;2*1-2H,(H,5,6)(H,7,8)/b9-6+;2*2-1+
InChIKey
BGBBGKWUEFWPAV-PBCGGMKNSA-N
Chemical Structure
2D Structure
2D structure of AJ 3941
CAS: 143110-70-7
CID: 6439456
Formula: C35H35FN2O9
MW: 646.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight646.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass646.23265886
Monoisotopic Mass646.23265886
Topological Polar Surface Area165 Ų
Heavy Atom Count47
Formal Charge0
Complexity703
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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