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Pyrotinib

CAT: 0013-GTR19217867-02Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19217867-02Size:200 mg
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Description
Pyrotinib (SHR-1258) is a potent and selective EGFR/HER2 dual inhibitor with IC50 of 13/38 nM, respectively; displays high selectivity in a panel of different kinases such as KDR, c-Kit, PDGFRβ, c-Src and c-Met (c-Src with an IC50 of 790 nM, and others >3,000 nM) ; exhibits robust anti-tumor effects on HER2-overexpressing xenograft models and sufficiently safety windows in animals as well as favorable pharmacokinetic properties in human.Breast Cancer Phase 3 Clinical (In Vitro) :Pyrotinib has high potency in HER2-dependent cell lines (BT474, SK-OV-3), while showing much weaker inhibition in the HER2 negative cell line (MDA-MB-231) . It inhibits BT474 and SK-OV-3Pyrotinib cells with IC50s of 5.1 and 43 nM, respectively. Pyrotinib displays high selectivity as HKI-272 when tested in a panel of different kinases such as KDR, c-Kit, PDGFRβ, c-Src and C-Met (c-Src with an IC50 of 790 nM, and others over 3000 nM) . (In Vivo) :Pyrotinib has acceptable bioavailability of 20.6%, 43.5% and 13.5% in nude mice, rats and dogs, respectively. Pyrotinib has favorable drug-like physicochemical properties and shows relatively higher oral exposure in human subjects with a much longer half life than that of preclinical animal species such as mouse, rat and dog. The TGI % (tumor growth inhibition) of Pyrotinib on day 21 is 109%, 157%, 159% at the doses of 5 mg/kg, 10 mg/kg, 20 mg/kg respectively. Pyrotinib in SK-OV-3 ovarian xenograft model shows TGI% on day 21 of 2%, 12%, 83% at the doses of 2.5 mg/kg, 5 mg/kg, 10 mg/kg respectively), which further confirms its robust in vivo antitumor efficacy at 10 mg/kg.
CAS Number
1269662-73-8
Product Name Alternative
SHR-1258 | SHR1258
Purity
>98% (HPLC)
Solubility
DMSO : 0.172 mg/mL 0.29 mM
Smiles
CCOC1=C (C=C2C (=C1) N=CC (=C2NC3=CC (=C (C=C3) OCC4=CC=CC=N4) Cl) C#N) NC (=O) C=CC5CCCN5C
Molecular Formula
C32H31ClN6O3
Molecular Weight
583.089
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
(R, E) -N- (4- ((3-chloro-4- (pyridin-2-ylmethoxy) phenyl) amino) -3-cyano-7-ethoxyquinolin-6-yl) -3- (1-methylpyrrolidin-2-yl) acrylamide

Chemical Information

Pyrotinib

Pyrotinib is under investigation in clinical trial NCT03756064 (Neoadjuvant Study of Pyrotinib in Patients With HER2 Positive Breast Cancer).

CAS Number1269662-73-8
PubChem CID51039030
IUPAC Name(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
Molecular FormulaC32H31ClN6O3
Molecular Weight583.1
XLogP5.4
Topological Polar Surface Area112
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count42
Formal Charge0
Complexity960
SMILES
CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)/C=C/[C@H]5CCCN5C
InChI
InChI=1S/C32H31ClN6O3/c1-3-41-30-17-27-25(16-28(30)38-31(40)12-10-24-8-6-14-39(24)2)32(21(18-34)19-36-27)37-22-9-11-29(26(33)15-22)42-20-23-7-4-5-13-35-23/h4-5,7,9-13,15-17,19,24H,3,6,8,14,20H2,1-2H3,(H,36,37)(H,38,40)/b12-10+/t24-/m1/s1
InChIKey
SADXACCFNXBCFY-IYNHSRRRSA-N
Chemical Structure
2D Structure
2D structure of Pyrotinib
CAS: 1269662-73-8
CID: 51039030
Formula: C32H31ClN6O3
MW: 583.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight583.1
XLogP35.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass582.2146166
Monoisotopic Mass582.2146166
Topological Polar Surface Area112 Ų
Heavy Atom Count42
Formal Charge0
Complexity960
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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