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Batoprotafib

CAT: 0804-HY-136173-05Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-136173-05Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Batoprotafib (TNO155) is a potent selective and orally active allosteric inhibitor of wild-type SHP2 (IC50=0.011 µM) . Batoprotafib has the potential for the study of RTK-dependent malignancies, especially advanced solid tumors[1].
CAS Number
1801765-04-7
Product Name Alternative
TNO155
UNSPSC
12352005
Hazard Statement
H315, H319, H320
Target
Phosphatase; SHP2
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease; Protein Tyrosine Kinase/RTK
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/batoprotafib.html
Purity
99.41
Solubility
DMSO : 66.67 mg/mL (ultrasonic)
Smiles
N[C@@H]1[C@H](C)OCC12CCN(C3=NC(N)=C(SC4=C(Cl)C(N)=NC=C4)N=C3)CC2
Molecular Formula
C18H24ClN7OS
Molecular Weight
421.95
Precautions
H315, H319, H320
References & Citations
[1]TNO155: SHP2 inhibitor|[2]Liu C, et al. Combinations with Allosteric SHP2 Inhibitor TNO155 to Block Receptor Tyrosine Kinase Signaling. Clin Cancer Res. 2021 Jan 1;27 (1) :342-354.|[3]Weiss A, et al. Discovery, Preclinical Characterization, and Early Clinical Activity of JDQ443, a Structurally Novel, Potent, and Selective Covalent Oral Inhibitor of KRASG12C. Cancer Discov. 2022 Jun 2;12 (6) :1500-1517.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Phase 2

Chemical Information

Batoprotafib

Batoprotafib is under investigation in clinical trial NCT04330664 (Adagrasib in Combination With TNO155 in Patients With Cancer (KRYSTAL 2)).

CAS Number1801765-04-7
PubChem CID118238370
IUPAC Name(3S,4S)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
Molecular FormulaC18H24ClN7OS
Molecular Weight421.9
XLogP1.3
Topological Polar Surface Area155
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity538
SMILES
C[C@H]1[C@H](C2(CCN(CC2)C3=CN=C(C(=N3)N)SC4=C(C(=NC=C4)N)Cl)CO1)N
InChI
InChI=1S/C18H24ClN7OS/c1-10-14(20)18(9-27-10)3-6-26(7-4-18)12-8-24-17(16(22)25-12)28-11-2-5-23-15(21)13(11)19/h2,5,8,10,14H,3-4,6-7,9,20H2,1H3,(H2,21,23)(H2,22,25)/t10-,14+/m0/s1
InChIKey
UCJZOKGUEJUNIO-IINYFYTJSA-N
Chemical Structure
2D Structure
2D structure of Batoprotafib
CAS: 1801765-04-7
CID: 118238370
Formula: C18H24ClN7OS
MW: 421.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight421.9
XLogP31.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass421.1451573
Monoisotopic Mass421.1451573
Topological Polar Surface Area155 Ų
Heavy Atom Count28
Formal Charge0
Complexity538
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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CatalogName
S8987-25mgBatoprotafib (TNO155)

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