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SOS1-IN-16

CAT: 0804-HY-153989Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-153989Size:1 Each
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Description
SOS1-IN-16 (Comp 54) is a selective inhibitor of SOS1 with an IC50 of 7.2 nM. SOS1-IN-16 has inhibitory activity of CYP3A4 when using testosterone as a substrate, with an IC50 of 8.9μM. SOS1-IN-16 can be used for cancer research[1].
CAS Number
2930763-85-0
UNSPSC
12352005
Target
Cytochrome P450; Ras; SOS1
Type
Reference compound
Related Pathways
GPCR/G Protein; MAPK/ERK Pathway; Metabolic Enzyme/Protease
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/sos1-in-16.html
Solubility
10 mM in DMSO
Smiles
C[C@H](C1=C(C(C(F)(F)CO)=CC=C1)F)NC2=NC(C)=NC3=C2C=C(C4=CC(CC(N(C)C)=O)=C(C=C4)OC)C=C3
Molecular Formula
C30H31F3N4O3
Molecular Weight
552.59
References & Citations
[1]Chen SJ, et.al.Polysubstituted benzazepine heteroaryl derivative and application thereof
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Sos1-IN-16
CAS Number2930763-85-0
PubChem CID168476141
IUPAC Name2-[5-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxyphenyl]-N,N-dimethylacetamide
Molecular FormulaC30H31F3N4O3
Molecular Weight552.6
XLogP5
Topological Polar Surface Area87.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count40
Formal Charge0
Complexity836
SMILES
CC1=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)OC)CC(=O)N(C)C)C(=N1)N[C@H](C)C4=C(C(=CC=C4)C(CO)(F)F)F
InChI
InChI=1S/C30H31F3N4O3/c1-17(22-7-6-8-24(28(22)31)30(32,33)16-38)34-29-23-14-20(9-11-25(23)35-18(2)36-29)19-10-12-26(40-5)21(13-19)15-27(39)37(3)4/h6-14,17,38H,15-16H2,1-5H3,(H,34,35,36)/t17-/m1/s1
InChIKey
DQSVSGIAKXFJQY-QGZVFWFLSA-N
Chemical Structure
2D Structure
2D structure of Sos1-IN-16
CAS: 2930763-85-0
CID: 168476141
Formula: C30H31F3N4O3
MW: 552.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight552.6
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass552.23482535
Monoisotopic Mass552.23482535
Topological Polar Surface Area87.6 Ų
Heavy Atom Count40
Formal Charge0
Complexity836
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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