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MK-8353 hydrochloride

CAT: 1410-M13053Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1410-M13053Size:1 Each
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Description
MK-8353 hydrochloride (SCH-900353) is a highly potent, orally bioavailable, dual-specificity ERK1/2 inhibitor with IC50 of 23.0/8.8 nM, respectively.
CAS Number
1951448-73-9
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
728.313
Molecular Formula
C37H42ClN9O3S
Notes
Research use only, not for human use.
Receptor
ERK

Chemical Information

(S)-N-(3-(6-Isopropoxypyridin-3-yl)-1H-indazol-5-yl)-1-(2-(4-(4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl)-3,6-dihydropyridin-1(2H)-yl)-2-oxoethyl)-3-(methylthio)pyrrolidine-3-carboxamide hydrochloride
CAS Number1951448-73-9
PubChem CID121412745
IUPAC Name(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;hydrochloride
Molecular FormulaC37H42ClN9O3S
Molecular Weight728.3
Topological Polar Surface Area159
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count51
Formal Charge0
Complexity1220
SMILES
CC(C)OC1=NC=C(C=C1)C2=NNC3=C2C=C(C=C3)NC(=O)[C@@]4(CCN(C4)CC(=O)N5CCC(=CC5)C6=CC=C(C=C6)C7=NN(C=N7)C)SC.Cl
InChI
InChI=1S/C37H41N9O3S.ClH/c1-24(2)49-32-12-9-28(20-38-32)34-30-19-29(10-11-31(30)41-42-34)40-36(48)37(50-4)15-18-45(22-37)21-33(47)46-16-13-26(14-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35;/h5-13,19-20,23-24H,14-18,21-22H2,1-4H3,(H,40,48)(H,41,42);1H/t37-;/m0./s1
InChIKey
MAEYDGFPLZDKHE-JFRIYMKVSA-N
Chemical Structure
2D Structure
2D structure of (S)-N-(3-(6-Isopropoxypyridin-3-yl)-1H-indazol-5-yl)-1-(2-(4-(4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl)-3,6-dihydropyridin-1(2H)-yl)-2-oxoethyl)-3-(methylthio)pyrrolidine-3-carboxamide hydrochloride
CAS: 1951448-73-9
CID: 121412745
Formula: C37H42ClN9O3S
MW: 728.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight728.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass727.2819851
Monoisotopic Mass727.2819851
Topological Polar Surface Area159 Ų
Heavy Atom Count51
Formal Charge0
Complexity1220
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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