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SOS1-IN-12

CAT: 0931-T62371-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T62371-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2654741-56-5
Target
Others, Ras
Related Pathways
GPCR/G Protein, MAPK, Others
Bioactivity
SOS1-IN-12 is a potent inhibitor of SOS1, with a Ki of 0.11 nM, and exhibits an IC50 of 47 nM on pERK.
Smiles
N([C@H](C)C1=C(C)C(C(F)(F)F)=CC=C1)C=2C3=C(C=CC(=C3)N4CCNCC4)C(C)=NN2
Molecular Formula
C23H26F3N5
Molecular Weight
429.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Sos1-IN-12
CAS Number2654741-56-5
PubChem CID156495874
IUPAC Name4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylphthalazin-1-amine
Molecular FormulaC23H26F3N5
Molecular Weight429.5
XLogP4.4
Topological Polar Surface Area53.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity582
SMILES
CC1=C(C=CC=C1C(F)(F)F)[C@@H](C)NC2=C3C=C(C=CC3=C(N=N2)C)N4CCNCC4
InChI
InChI=1S/C23H26F3N5/c1-14-18(5-4-6-21(14)23(24,25)26)15(2)28-22-20-13-17(31-11-9-27-10-12-31)7-8-19(20)16(3)29-30-22/h4-8,13,15,27H,9-12H2,1-3H3,(H,28,30)/t15-/m1/s1
InChIKey
MJSKXOIIHARCLW-OAHLLOKOSA-N
Chemical Structure
2D Structure
2D structure of Sos1-IN-12
CAS: 2654741-56-5
CID: 156495874
Formula: C23H26F3N5
MW: 429.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight429.5
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass429.21403034
Monoisotopic Mass429.21403034
Topological Polar Surface Area53.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity582
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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