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Ulixertinib

CAT: 0127-BUP12957-06Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12957-06Size:500 mg
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CAS Number
869886-67-9
Synonyms
BVD-523, VRT752271
Purity
=98%
Smiles
CC(C)Nc1cc(-c2c[nH]c(c2)C(=O)N[C@H](CO)c2cccc(Cl)c2)c(Cl)cn1

Chemical Information

Ulixertinib

Ulixertinib is a a novel, reversible, ATP-competitive ERK1/2 inhibitor with high potency and ERK1/2 selectivity. It is currently in clinical trials for the treatment of a wide range of tumors.

CAS Number869886-67-9
PubChem CID11719003
IUPAC NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
Molecular FormulaC21H22Cl2N4O2
Molecular Weight433.3
XLogP4.1
Topological Polar Surface Area90
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count29
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
InChI
InChI=1S/C21H22Cl2N4O2/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)/t19-/m1/s1
InChIKey
KSERXGMCDHOLSS-LJQANCHMSA-N
Chemical Structure
2D Structure
2D structure of Ulixertinib
CAS: 869886-67-9
CID: 11719003
Formula: C21H22Cl2N4O2
MW: 433.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight433.3
XLogP34.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass432.1119813
Monoisotopic Mass432.1119813
Topological Polar Surface Area90 Ų
Heavy Atom Count29
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 Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
sc-507296Ulixertinib
206798Ulixertinib HCl
TRC-U700835-100MGUlixertinib Hydrochloride
HY-15816R-01Ulixertinib (Standard)
C3921-25Ulixertinib (hydrochloride)
C13002-25mgUlixertinib (BVD-523)

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