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GDC-0994

CAT: 0607-B5817-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B5817-50Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ERK1/2 inhibitor
CAS Number
1453848-26-4
Product Name Alternative
(S)-1-(1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one
Field of Research
MAPK Signaling MEK1 2
Purity
0.9885
Form
A solid
Solubility
≥44.1 mg/mL in DMSO; insoluble in H2O; ≥19.2 mg/mL in EtOH
Smiles
CN1C(NC2=NC=CC(C(C=CN3[C@](C4=CC(F)=C(Cl)C=C4)([H])CO)=CC3=O)=N2)=CC=N1
Molecular Formula
C21H18ClFN6O2
Molecular Weight
440.86
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Ravoxertinib

Ravoxertinib is under investigation in clinical trial NCT01875705 (A Dose-Escalation Study of GDC-0994 in Patients With Locally Advanced or Metastatic Solid Tumors).

CAS Number1453848-26-4
PubChem CID71727581
IUPAC Name1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
Molecular FormulaC21H18ClFN6O2
Molecular Weight440.9
XLogP2
Topological Polar Surface Area96.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity709
SMILES
CN1C(=CC=N1)NC2=NC=CC(=N2)C3=CC(=O)N(C=C3)[C@H](CO)C4=CC(=C(C=C4)Cl)F
InChI
InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1
InChIKey
RZUOCXOYPYGSKL-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of Ravoxertinib
CAS: 1453848-26-4
CID: 71727581
Formula: C21H18ClFN6O2
MW: 440.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.9
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass440.1163797
Monoisotopic Mass440.1163797
Topological Polar Surface Area96.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity709
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

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