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DX-9065A HCl hydrate

CAT: 0931-T27224-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T27224-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
155204-81-2
Target
Factor Xa, Others
Related Pathways
Others, Metabolism
Bioactivity
DX-9065A is a factor Xa inhibitor. DX-9065a inhibits proinflammatory events induced by factor Xa and gingipains. DX-9065a is a competitive inhibitor of the Spectrozyme FXa (SpFXa) cleavage by both fXa and prothrombinase with similar K (i) values of approximately 10-20 nM.
Smiles
OC([C@H](C1=CC=C(C=C1)O[C@@H]2CN(CC2)C(C)=N)CC3=CC4=C(C=CC(C(N)=N)=C4)C=C3)=O.Cl.O.O.O.O.O
Molecular Formula
C26H39ClN4O8
Molecular Weight
571.06
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

DX-9065 Hydrochloride pentahydrate
CAS Number155204-81-2
PubChem CID122128
IUPAC Name(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;pentahydrate;hydrochloride
Molecular FormulaC26H39ClN4O8
Molecular Weight571.1
Topological Polar Surface Area128
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity720
SMILES
CC(=N)N1CC[C@@H](C1)OC2=CC=C(C=C2)[C@H](CC3=CC4=C(C=C3)C=CC(=C4)C(=N)N)C(=O)O.O.O.O.O.O.Cl
InChI
InChI=1S/C26H28N4O3.ClH.5H2O/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17;;;;;;/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32);1H;5*1H2/t23-,24-;;;;;;/m0....../s1
InChIKey
LJCBAPRMNYSDOP-LVCYMWGESA-N
Chemical Structure
2D Structure
2D structure of DX-9065 Hydrochloride pentahydrate
CAS: 155204-81-2
CID: 122128
Formula: C26H39ClN4O8
MW: 571.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight571.1
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass570.2456419
Monoisotopic Mass570.2456419
Topological Polar Surface Area128 Ų
Heavy Atom Count39
Formal Charge0
Complexity720
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count7
Compound Is CanonicalizedYes

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