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Ulixertinib hydrochloride

CAT: 0957-E7772-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0957-E7772-5mgSize:5 mg
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CAS Number
1956366-10-1
Synonyms
BVD-523 hydrochloride, VRT752271 hydrochloride
Target
ERK
Applications
MAPK
Molecular Formula
C21H22Cl2N4O2.ClH
Additionnal Information
Ulixertinib hydrochloride (BVD-523 hydrochloride, VRT752271 hydrochloride) is a highly selective, ATP-competitive, and reversible covalent inhibitor of ERK1/2 kinases, with an IC50 of <0.3 nM against ERK2. It also reduces A375 cell proliferation with an IC50 of 180 nM and inhibits phosphorylated ERK (pERK) and the downstream kinase RSK (pRSK) in the A375 melanoma cell line, with IC50 values of 4.1 μM and 0.14 μM, respectively.

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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