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AT-56

CAT: 1568-C14407-25mgSize: 25 mgDry Ice: NoHazardous: No
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CAT#:1568-C14407-25mgSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
162640-98-4
Target
PGDS
Applications
Endocrinology & Hormones
Smiles
C1CN (CCC1=C2C3=CC=CC=C3C=CC4=CC=CC=C42) CCCCC5=NNN=N5
Molecular Formula
C25H27N5
Additionnal Information
AT-56 is an orally active and selective inhibitor of lipocalin-type prostaglandin (PG) D synthase (L-PGDS) with Ki of 75 μM and IC50 of 95 μM.
Storage Conditions
3 years -20°C powder

Chemical Information

4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-(4-(2H-tetrazol-5-yl)butyl)piperidine

inhibits L-PGDS

CAS Number162640-98-4
PubChem CID11741525
IUPAC Name1-[4-(2H-tetrazol-5-yl)butyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
Molecular FormulaC25H27N5
Molecular Weight397.5
XLogP4.9
Topological Polar Surface Area57.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity591
SMILES
C1CN(CCC1=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CCCCC5=NNN=N5
InChI
InChI=1S/C25H27N5/c1-3-9-22-19(7-1)12-13-20-8-2-4-10-23(20)25(22)21-14-17-30(18-15-21)16-6-5-11-24-26-28-29-27-24/h1-4,7-10,12-13H,5-6,11,14-18H2,(H,26,27,28,29)
InChIKey
LQNGMDUIRLSESZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-(4-(2H-tetrazol-5-yl)butyl)piperidine
CAS: 162640-98-4
CID: 11741525
Formula: C25H27N5
MW: 397.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.5
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass397.22664588
Monoisotopic Mass397.22664588
Topological Polar Surface Area57.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity591
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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