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Pirtobrutinib

CAT: 0804-HY-131328-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-131328-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Pirtobrutinib (LOXO-305), a highly selective and non-covalent next generation BTK inhibitor, inhibits diverse BTK C481 substitution mutations. Pirtobrutinib causes regression of BTK-dependent lymphoma tumors in mouse xenograft models. Pirtobrutinib is also more than 300-fold selective for BTK versus 370 other kinases tested and shows no significant inhibition of non-kinase off-targets at 1 μM[1].
CAS Number
2101700-15-4
Product Name Alternative
LOXO-305
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Btk
Type
Reference compound
Related Pathways
Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/btk-inhibitor-16.html
Purity
99.90
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
O=C(C1=C(N)N([C@@H](C)C(F)(F)F)N=C1C2=CC=C(CNC(C3=CC(F)=CC=C3OC)=O)C=C2)N
Molecular Formula
C22H21F4N5O3
Molecular Weight
479.43
Precautions
H302, H315, H319, H335
References & Citations
[1]Gomez E B , et al. Loxo-305, a Highly Selective and Non-Covalent Next Generation BTK Inhibitor, Inhibits Diverse BTK C481 Substitution Mutations[J]. Blood, 2019, 134 (Supplement_1) :4644-4644.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, stored under nitrogen)
Scientific Category
Reference compound1
Clinical Information
Launched

Chemical Information

Pirtobrutinib

Pirtobrutinib is a secondary carboxamide resulting from the formal condensation of the carboxy group of 5-fluoro-2-methoxybenzoic acid with the amino group of 5-amino-3-[4-(aminomethyl)phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide. It is a BTK inhibitor used for the treatment of adult patients with chronic lymphocytic leukemia or small lymphocytic lymphoma. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a primary carboxamide, a secondary carboxamide, a member of benzamides, a monomethoxybenzene, a member of pyrazoles, an organofluorine compound, a primary amino compound and a member of monofluorobenzenes.

CAS Number2101700-15-4
PubChem CID129269915
IUPAC Name5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide
Molecular FormulaC22H21F4N5O3
Molecular Weight479.4
XLogP3.3
Topological Polar Surface Area125
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity719
SMILES
C[C@@H](C(F)(F)F)N1C(=C(C(=N1)C2=CC=C(C=C2)CNC(=O)C3=C(C=CC(=C3)F)OC)C(=O)N)N
InChI
InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1
InChIKey
FWZAWAUZXYCBKZ-NSHDSACASA-N
Chemical Structure
2D Structure
2D structure of Pirtobrutinib
CAS: 2101700-15-4
CID: 129269915
Formula: C22H21F4N5O3
MW: 479.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.4
XLogP33.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass479.15805220
Monoisotopic Mass479.15805220
Topological Polar Surface Area125 Ų
Heavy Atom Count34
Formal Charge0
Complexity719
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

Alternative Products

CatalogName
465403Pirtobrutinib
CS-O-59387Pirtobrutinib-d6
MBS5784942-01(R)-Pirtobrutinib
BJD70014-01(R) -Pirtobrutinib
CS-O-59402Pirtobrutinib-d3
CS-O-59401Pirtobrutinib-d4
RM-P563004-01Pirtobrutinib Impurity 4
RM-P563002-01Pirtobrutinib Impurity 2
C14487-01Pirtobrutinib (LOXO-305)
CS-O-62902Pirtobrutinib Metabolite M2

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