Ulixertinib hydrochlorideProduct ingredient for Ulixertinib

Name
Ulixertinib hydrochloride
Drug Entry
Ulixertinib

Ulixertinib is a a novel, reversible, ATP-competitive ERK1/2 inhibitor with high potency and ERK1/2 selectivity 1. It is currently in clinical trials for the treatment of a wide range of tumors.

Accession Number
DBSALT002597
Structure
Synonyms
Ulixertinib HCl
UNII
3K792HRQ8B
CAS Number
1956366-10-1
Weight
Average: 469.79
Monoisotopic: 468.0886591
Chemical Formula
C21H23Cl3N4O2
InChI Key
DKGYQCPFBWFTHM-FSRHSHDFSA-N
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
IUPAC Name
4-{5-chloro-2-[(propan-2-yl)amino]pyridin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide hydrochloride
SMILES
Cl.[H][C@](CO)(NC(=O)C1=CC(=CN1)C1=CC(NC(C)C)=NC=C1Cl)C1=CC(Cl)=CC=C1
ChemSpider
32702884
Predicted Properties
PropertyValueSource
Water Solubility0.00447 mg/mLALOGPS
logP4.09ALOGPS
logP3.62Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)12.78Chemaxon
pKa (Strongest Basic)4.65Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area90.04 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity117.51 m3·mol-1Chemaxon
Polarizability45.22 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon