ERK1/2 inhibitor 1

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 5
Total Number of Articles : 4
PubChem 129053491
Molecular Formula

C29H32ClN5O4

SMILES

CC1=CC(=CC=C1)[C@@H](CO)NC(=O)[C@@H](C)N2CC3=C(C2=O)C=C(C=C3)C4=NC(=NC=C4Cl)NC5CCOCC5

InChI

InChI=1S/C29H32ClN5O4/c1-17-4-3-5-19(12-17)25(16-36)33-27(37)18(2)35-15-21-7-6-20(13-23(21)28(35)38)26-24(30)14-31-29(34-26)32-22-8-10-39-11-9-22/h3-7,12-14,18,22,25,36H,8-11,15-16H2,1-2H3,(H,33,37)(H,31,32,34)/t18-,25-/m1/s1

synonyms
  • ERK1/2 inhibitor 1
  • 2095719-90-5
  • (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide
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Properties
Property Value
MW 550.0 g/mol
HBD 3
HBA 7
Rotatable Bond Count 8
Exact Mass 549.2142822 g/mol
Monoisotopic Mass 549.2142822 g/mol
Heavy Atom Count 39
Isotope Atom Count 0
Atom Stereo Count 2
Covalent Unit Count 1
Complexity 844
xlogp 3.2
Topological Polar Surface Area 117