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A 987306

CAT: 0931-T22018-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T22018-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1082954-71-9
Target
Histamine Receptor, Others
Related Pathways
GPCR/G Protein, Others, Immunology/Inflammation, Neuroscience
Bioactivity
A-987306 is a potent and orally bioavailable histamine H4 antagonist with Kis of 3.4 nM and 5.8 nM for rat H4 and human H4, respectively. A-987306 exhibits anti-inflammatory activity in a mouse peritonitis model [1].
Smiles
NC=1N=C2C=3[C@]4([C@@](OC3CCC2=C(N1)N5CCNCC5)(CCCC4)[H])[H]
Molecular Formula
C18H25N5O
Molecular Weight
327.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

A-987306
CAS Number1082954-71-9
PubChem CID44538833
IUPAC Name(7aR,11aR)-4-piperazin-1-yl-5,6,7a,8,9,10,11,11a-octahydro-[1]benzofuro[2,3-h]quinazolin-2-amine
Molecular FormulaC18H25N5O
Molecular Weight327.4
XLogP1.3
Topological Polar Surface Area76.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count24
Formal Charge0
Complexity518
SMILES
C1CC[C@@H]2[C@H](C1)C3=C(O2)CCC4=C3N=C(N=C4N5CCNCC5)N
InChI
InChI=1S/C18H25N5O/c19-18-21-16-12(17(22-18)23-9-7-20-8-10-23)5-6-14-15(16)11-3-1-2-4-13(11)24-14/h11,13,20H,1-10H2,(H2,19,21,22)/t11-,13+/m0/s1
InChIKey
DJKJVWJQAVGLHJ-WCQYABFASA-N
Chemical Structure
2D Structure
2D structure of A-987306
CAS: 1082954-71-9
CID: 44538833
Formula: C18H25N5O
MW: 327.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight327.4
XLogP31.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass327.20591044
Monoisotopic Mass327.20591044
Topological Polar Surface Area76.3 Ų
Heavy Atom Count24
Formal Charge0
Complexity518
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
B7451-50A 987306
574336A-987306
254492-01A 987306 discontinued

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