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SOS1-IN-8

CAT: 0804-HY-144212Size: 1 EachDry Ice: NoHazardous: No
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Description
SOS1-IN-8 is a potent SOS1 inhibitor with IC50s of 11.6 and 40.7 nM for SOS1-G12D and SOS1-G12V, respectively (WO2022017339A1, compound 2) [1].
CAS Number
2759387-92-1
UNSPSC
12352005
Target
Ras; SOS1
Type
Reference compound
Related Pathways
GPCR/G Protein; MAPK/ERK Pathway
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/sos1-in-8.html
Solubility
10 mM in DMSO
Smiles
COC1=C(C=C2C(C(C)=NN=C2N[C@@H](C3=CC=CC(C(F)(CO)F)=C3F)C)=C1)O[C@H]4CCOC4
Molecular Formula
C24H26F3N3O4
Molecular Weight
477.48
References & Citations
[1]Fused pyridazine derivative, preparation method therefor and pharmaceutical use thereof. WO2022017339A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
K-Ras

Chemical Information

Sos1-IN-8
CAS Number2759387-92-1
PubChem CID162680264
IUPAC Name2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[[6-methoxy-4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]phenyl]ethanol
Molecular FormulaC24H26F3N3O4
Molecular Weight477.5
XLogP3.6
Topological Polar Surface Area85.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity663
SMILES
CC1=NN=C(C2=CC(=C(C=C12)OC)O[C@H]3CCOC3)N[C@H](C)C4=C(C(=CC=C4)C(CO)(F)F)F
InChI
InChI=1S/C24H26F3N3O4/c1-13(16-5-4-6-19(22(16)25)24(26,27)12-31)28-23-18-10-21(34-15-7-8-33-11-15)20(32-3)9-17(18)14(2)29-30-23/h4-6,9-10,13,15,31H,7-8,11-12H2,1-3H3,(H,28,30)/t13-,15+/m1/s1
InChIKey
AXFAPMWBBDBMMZ-HIFRSBDPSA-N
Chemical Structure
2D Structure
2D structure of Sos1-IN-8
CAS: 2759387-92-1
CID: 162680264
Formula: C24H26F3N3O4
MW: 477.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight477.5
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass477.18754081
Monoisotopic Mass477.18754081
Topological Polar Surface Area85.7 Ų
Heavy Atom Count34
Formal Charge0
Complexity663
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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