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SHP2 inhibitor CNBDA

CAT: 0013-GTR19241781-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19241781-01Size:10 mg
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Description
CNBDA is a novel small molecule SHP2 inhibitor exhibiting an IC50 of 5 μM. It demonstrates significant anti-proliferative activity against breast cancer cells in vitro, making it a useful research tool for investigating oncogenic signaling pathways in cancer research.
CAS Number
2101321-90-6
Field of Research
Pharmacology & Drug Discovery
Smiles
O=C (O) C=1C=CC (=CC1) C2=CC (=C (OCCCCCCCCC) C (=C2) CCCC (=O) O) CCCC (=O) O
Molecular Formula
C30H40O7
Molecular Weight
512.63
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

SHP2 inhibitor CNBDA
CAS Number2101321-90-6
PubChem CID129222067
IUPAC Name4-[3,5-bis(3-carboxypropyl)-4-nonoxyphenyl]benzoic acid
Molecular FormulaC30H40O7
Molecular Weight512.6
XLogP7.2
Topological Polar Surface Area121
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count19
Heavy Atom Count37
Formal Charge0
Complexity641
SMILES
CCCCCCCCCOC1=C(C=C(C=C1CCCC(=O)O)C2=CC=C(C=C2)C(=O)O)CCCC(=O)O
InChI
InChI=1S/C30H40O7/c1-2-3-4-5-6-7-8-19-37-29-24(11-9-13-27(31)32)20-26(21-25(29)12-10-14-28(33)34)22-15-17-23(18-16-22)30(35)36/h15-18,20-21H,2-14,19H2,1H3,(H,31,32)(H,33,34)(H,35,36)
InChIKey
GLVGBEAYRNBVMW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SHP2 inhibitor CNBDA
CAS: 2101321-90-6
CID: 129222067
Formula: C30H40O7
MW: 512.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight512.6
XLogP37.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count19
Exact Mass512.27740361
Monoisotopic Mass512.27740361
Topological Polar Surface Area121 Ų
Heavy Atom Count37
Formal Charge0
Complexity641
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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