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XL-888 5mg

CAT: 0628-A11251-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A11251-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1149705-71-4

Chemical Information

5-((R)-sec-Butylamino)-N1-((1R,3S,5S)-8-(5-(cyclopropanecarbonyl)pyridin-2-yl)-8-azabicyclo(3.2.1)octan-3-yl)-2-methylterephthalamide

XL888 has been used in trials studying the treatment of Cancer and Melanoma.

CAS Number1149705-71-4
PubChem CID60147023
IUPAC Name2-[[(2R)-butan-2-yl]amino]-4-N-[(1S,5R)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide
Molecular FormulaC29H37N5O3
Molecular Weight503.6
XLogP4.7
Topological Polar Surface Area117
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity848
SMILES
CC[C@@H](C)NC1=C(C=C(C(=C1)C(=O)NC2C[C@H]3CC[C@@H](C2)N3C4=NC=C(C=C4)C(=O)C5CC5)C)C(=O)N
InChI
InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20?,21-,22+/m1/s1
InChIKey
LHGWWAFKVCIILM-AMZGXZFVSA-N
Chemical Structure
2D Structure
2D structure of 5-((R)-sec-Butylamino)-N1-((1R,3S,5S)-8-(5-(cyclopropanecarbonyl)pyridin-2-yl)-8-azabicyclo(3.2.1)octan-3-yl)-2-methylterephthalamide
CAS: 1149705-71-4
CID: 60147023
Formula: C29H37N5O3
MW: 503.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight503.6
XLogP34.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass503.28964006
Monoisotopic Mass503.28964006
Topological Polar Surface Area117 Ų
Heavy Atom Count37
Formal Charge0
Complexity848
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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