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LY 517717

CAT: 0024-sc-488796Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-488796Size:10 mg
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CAS Number
313489-71-3

Chemical Information

LY-517717

LY517717 is an investigational oral direct inhibitor of activated Factor Xa. It is believed to be Lilly's PMD-3112 (licensed from Amgen).

CAS Number313489-71-3
PubChem CID9939865
IUPAC NameN-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide
Molecular FormulaC27H33N5O2
Molecular Weight459.6
XLogP3
Topological Polar Surface Area71.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity695
SMILES
CN1CCC(CC1)N2CCN(CC2)C(=O)[C@@H](C3=CC=CC=C3)NC(=O)C4=CC5=C(C=C4)C=CN5
InChI
InChI=1S/C27H33N5O2/c1-30-13-10-23(11-14-30)31-15-17-32(18-16-31)27(34)25(21-5-3-2-4-6-21)29-26(33)22-8-7-20-9-12-28-24(20)19-22/h2-9,12,19,23,25,28H,10-11,13-18H2,1H3,(H,29,33)/t25-/m1/s1
InChIKey
VYNKVNDKAOGAAQ-RUZDIDTESA-N
Chemical Structure
2D Structure
2D structure of LY-517717
CAS: 313489-71-3
CID: 9939865
Formula: C27H33N5O2
MW: 459.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight459.6
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass459.26342531
Monoisotopic Mass459.26342531
Topological Polar Surface Area71.7 Ų
Heavy Atom Count34
Formal Charge0
Complexity695
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
NMA48971-01LY 517717
HY-10269-01LY-517717

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