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ERK5-IN-1

CAT: 0804-HY-14403-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-14403-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ERK5-IN-1 is a potent ERK5 inhibitor with an IC50 of 87±7 nM. ERK5-IN-1 also inhibits LRRK2[G2019S] with an IC50 of 26 nM.
CAS Number
1234479-76-5
UNSPSC
12352005
Hazard Statement
H315, H317, H319, H335
Target
ERK
Type
Reference compound
Related Pathways
MAPK/ERK Pathway; Stem Cell/Wnt
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ERK5-IN-1.html
Purity
99.55
Solubility
DMSO : ≥ 100 mg/mL
Smiles
O=C1C2=C(C=CC=C2)N(C)C3=NC(NC4=C(OC)C=C(N5CCN(C)CC5)C=C4)=NC=C3N1C
Molecular Formula
C25H29N7O2
Molecular Weight
459.54
Precautions
H315, H317, H319, H335
References & Citations
[1]Deng X, et al. Structural determinants for ERK5 (MAPK7) and leucine rich repeat kinase 2 activities of benzo[e]pyrimido-[5,4-b]diazepine-6 (11H) -ones. Eur J Med Chem. 2013;70:758-767.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
ERK5

Chemical Information

2-[2-Methoxy-4-(4-methyl-1-piperazinyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone

2-[2-methoxy-4-(4-methyl-1-piperazinyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone is a member of piperazines.

CAS Number1234479-76-5
PubChem CID46844147
IUPAC Name2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
Molecular FormulaC25H29N7O2
Molecular Weight459.5
XLogP3.1
Topological Polar Surface Area77.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity703
SMILES
CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C)OC
InChI
InChI=1S/C25H29N7O2/c1-29-11-13-32(14-12-29)17-9-10-19(22(15-17)34-4)27-25-26-16-21-23(28-25)30(2)20-8-6-5-7-18(20)24(33)31(21)3/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28)
InChIKey
DDTPGANIPBKTNU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[2-Methoxy-4-(4-methyl-1-piperazinyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone
CAS: 1234479-76-5
CID: 46844147
Formula: C25H29N7O2
MW: 459.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight459.5
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass459.23827319
Monoisotopic Mass459.23827319
Topological Polar Surface Area77.1 Ų
Heavy Atom Count34
Formal Charge0
Complexity703
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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