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KFA1982

CAT: 0931-T69276-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T69276-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
409358-98-1
Target
Others
Related Pathways
Others
Bioactivity
KFA1982 is a novel and potent factor Xa inhibitor.
Smiles
S(C)(=O)(=O)C1=C(C=CC=C1)C2=CC(OCC(OCCCC)=O)=C(CCNS(=O)(=O)C3=CC(C(NO)=N)=CC=C3O)C=C2.Cl
Molecular Formula
C28H34ClN3O9S2
Molecular Weight
656.17
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

GA433E4Lru
CAS Number409358-98-1
PubChem CID135546310
IUPAC Namebutyl 2-[2-[2-[[2-hydroxy-5-[(E)-N'-hydroxycarbamimidoyl]phenyl]sulfonylamino]ethyl]-5-(2-methylsulfonylphenyl)phenoxy]acetate;hydrochloride
Molecular FormulaC28H34ClN3O9S2
Molecular Weight656.2
Topological Polar Surface Area211
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count15
Heavy Atom Count43
Formal Charge0
Complexity1100
SMILES
CCCCOC(=O)COC1=C(C=CC(=C1)C2=CC=CC=C2S(=O)(=O)C)CCNS(=O)(=O)C3=C(C=CC(=C3)/C(=N\O)/N)O.Cl
InChI
InChI=1S/C28H33N3O9S2.ClH/c1-3-4-15-39-27(33)18-40-24-16-20(22-7-5-6-8-25(22)41(2,35)36)10-9-19(24)13-14-30-42(37,38)26-17-21(28(29)31-34)11-12-23(26)32;/h5-12,16-17,30,32,34H,3-4,13-15,18H2,1-2H3,(H2,29,31);1H
InChIKey
GFSMSIHRCHISJI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of GA433E4Lru
CAS: 409358-98-1
CID: 135546310
Formula: C28H34ClN3O9S2
MW: 656.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight656.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count15
Exact Mass655.1424997
Monoisotopic Mass655.1424997
Topological Polar Surface Area211 Ų
Heavy Atom Count43
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5811826KFA1982

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