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
- External Links
- ChemSpider
- 32702884
- Predicted Properties
Property Value Source Water Solubility 0.00447 mg/mL ALOGPS logP 4.09 ALOGPS logP 3.62 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 12.78 Chemaxon pKa (Strongest Basic) 4.65 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 90.04 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 117.51 m3·mol-1 Chemaxon Polarizability 45.22 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon