Regorafenib

CAT: 0607-A8236-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0607-A8236-50Size:50 mg

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Description

Inhibitor of VEGFR/PDGFR/FGFR/mutant kit/RET/Raf-1

CAS Number

755037-03-7

Product Name Alternative

4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)-N-methylpicolinamide

Sequence

BAY 73-4506

Field of Research

Apoptosis c-RET Tyrosine Kinase c-RET Tyrosine Kinase PDGFR Tyrosine Kinase VEGFR

Purity

0.9946

Form

A solid

Solubility

≥25.04 mg/mL in DMSO; insoluble in H2O; ≥6.25 mg/mL in EtOH with ultrasonic

Smiles

O=C(NC)C1=CC(OC2=CC=C(NC(NC3=CC=C(Cl)C(C(F)(F)F)=C3)=O)C(F)=C2)=CC=N1

Molecular Formula

C21H15ClF4N4O3

Molecular Weight

482.82

Shipping Conditions

Blue ice

Storage Conditions

Desiccate at -20°C.

Chemical Information

Regorafenib

Regorafenib is a pyridinecarboxamide obtained by condensation of 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]pyridine-2-carboxylic acid with methylamine. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and a hepatotoxic agent. It is a member of phenylureas, a pyridinecarboxamide, an aromatic ether, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes and a member of monofluorobenzenes.

CAS Number	755037-03-7
PubChem CID	11167602
IUPAC Name	4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
Molecular Formula	C21H15ClF4N4O3
Molecular Weight	482.8
XLogP	4.2
Topological Polar Surface Area	92.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	33
Formal Charge	0
Complexity	686

SMILES

CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F

InChI

InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)

InChIKey

FNHKPVJBJVTLMP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 755037-03-7

CID: 11167602

Formula: C21H15ClF4N4O3

MW: 482.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	482.8
XLogP3	4.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	482.0768807
Monoisotopic Mass	482.0768807
Topological Polar Surface Area	92.4 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	686
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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202436	Regorafenib

Regorafenib

Chemical Information

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