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Ulixertinib hydrochloride

CAT: 0931-T7005L-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T7005L-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1956366-10-1
Target
ERK
Related Pathways
MAPK
Purity
0.9985
Bioactivity
Ulixertinib hydrochloride (Ulixertinib HCl) is an orally available, selective and potent ERK1/2 inhibitor with anticancer and antitumor activity that inhibits the NB cell cycle and promotes apoptosis, and may be used in the study of solid tumors.
Smiles
ClC1=C(C=2C=C(C(N[C@H](CO)C3=CC(Cl)=CC=C3)=O)NC2)C=C(NC(C)C)N=C1.Cl
Molecular Formula
C21H23Cl3N4O2
Molecular Weight
469.79
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ulixertinib hydrochloride
CAS Number1956366-10-1
PubChem CID71584481
IUPAC NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;hydrochloride
Molecular FormulaC21H23Cl3N4O2
Molecular Weight469.8
Topological Polar Surface Area90
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity539
SMILES
CC(C)NC1=NC=C(C(=C1)C2=CNC(=C2)C(=O)N[C@H](CO)C3=CC(=CC=C3)Cl)Cl.Cl
InChI
InChI=1S/C21H22Cl2N4O2.ClH/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13;/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29);1H/t19-;/m1./s1
InChIKey
DKGYQCPFBWFTHM-FSRHSHDFSA-N
Chemical Structure
2D Structure
2D structure of Ulixertinib hydrochloride
CAS: 1956366-10-1
CID: 71584481
Formula: C21H23Cl3N4O2
MW: 469.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight469.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass468.088659
Monoisotopic Mass468.088659
Topological Polar Surface Area90 Ų
Heavy Atom Count30
Formal Charge0
Complexity539
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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