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KT D606

CAT: 0931-T200088-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T200088-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1429063-06-8
Target
PAK
Related Pathways
Cytoskeletal Signaling
Bioactivity
KT D606 is a PAK kinase family inhibitor with an IC50 of 4 μM. It selectively inhibits the proliferation of cancer cells transformed by oncogenic RAS mutants, making it useful for studying RAS/PAK1-induced cancers.
Smiles
C[C@]12N3C=4C5=C(C6=C(C4C=7C3=CC=CC7)C(CCCCCCCC8C=9C%10=C%11C%12=C(C9C(=O)N8)C=%13C(N%12[C@@]%14(O[C@](C)(N%11C=%15C%10=CC=CC%15)[C@](C(O)=O)(O)C%14)[H])=CC=CC%13)NC6=O)C=%16C(N5[C@](O1)(C[C@@]2(C(O)=O)O)[H])=CC=CC%16
Molecular Formula
C59H50N6O10
Molecular Weight
1003.06
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(15S,16R,18R)-5-[7-[(15R,17R,18S)-17-carboxy-17-hydroxy-18-methyl-5-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-yl]heptyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid
CAS Number1429063-06-8
PubChem CID172638405
IUPAC Name(15S,16R,18R)-5-[7-[(15R,17R,18S)-17-carboxy-17-hydroxy-18-methyl-5-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-yl]heptyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid
Molecular FormulaC59H50N6O10
Molecular Weight1003.1
XLogP7.8
Topological Polar Surface Area211
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count75
Formal Charge0
Complexity2260
SMILES
C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(NC6=O)CCCCCCCC9C1=C2C3=CC=CC=C3N3C2=C2C(=C1C(=O)N9)C1=CC=CC=C1N2[C@H]1C[C@@]([C@@]3(O1)C)(C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/C59H50N6O10/c1-56-58(72,54(68)69)26-38(74-56)62-34-22-12-8-16-28(34)42-46-44(40-30-18-10-14-24-36(30)64(56)50(40)48(42)62)32(60-52(46)66)20-6-4-3-5-7-21-33-45-41-31-19-11-15-25-37(31)65-51(41)49-43(47(45)53(67)61-33)29-17-9-13-23-35(29)63(49)39-27-59(73,55(70)71)57(65,2)75-39/h8-19,22-25,32-33,38-39,72-73H,3-7,20-21,26-27H2,1-2H3,(H,60,66)(H,61,67)(H,68,69)(H,70,71)/t32?,33?,38-,39-,56+,57+,58+,59+/m1/s1
InChIKey
ULKPNQDYRZUKRH-BGHIUSCOSA-N
Chemical Structure
2D Structure
2D structure of (15S,16R,18R)-5-[7-[(15R,17R,18S)-17-carboxy-17-hydroxy-18-methyl-5-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-yl]heptyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid
CAS: 1429063-06-8
CID: 172638405
Formula: C59H50N6O10
MW: 1003.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1003.1
XLogP37.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass1002.35884181
Monoisotopic Mass1002.35884181
Topological Polar Surface Area211 Ų
Heavy Atom Count75
Formal Charge0
Complexity2260
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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