M617-0456F Screening compound: 2-ethyl-N~8~-[4-(methylsulfanyl)benzyl]-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazole-8-carboxamide

M617-0456F Screening compound: 2-ethyl-N~8~-[4-(methylsulfanyl)benzyl]-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazole-8-carboxamide
M617-0456F Screening compound: 2-ethyl-N~8~-[4-(methylsulfanyl)benzyl]-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazole-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound M617-0456F
2-ethyl-N~8~-[4-(methylsulfanyl)benzyl]-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazole-8-carboxamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

M617-0456F

Molecular Formula

C21H22N4O2S (C21 H22 N4 O2 S)

Compound Name

2-ethyl-N~8~-[4-(methylsulfanyl)benzyl]-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazole-8-carboxamide

IUPAC name

11-ethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-10-oxo-1811-triazatricyclo[7.4.0.0^{27}]trideca-2468-tetraene-5-carboxamide

SMILES

CCN(CCn1c2nc3c1ccc(C(NCc(cc1)ccc1SC)=O)c3)C2=O

InChI

InChI=1S/C21H22N4O2S/c1-3-24-10-11-25-18-9-6-15(12-17(18)23-19(25)21(24)27)20(26)22-13-14-4-7-16(28-2)8-5-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,26)

InChI Key

RIMSSEIDQBHRCN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27549037

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.156

Distribution Coefficient, logD

3.156

Water Solubility, LogSw

-3.34

Polar Surface Area

51.292

Acid Dissociation Constant (pKa)

11.75

Base Dissociation Constant (pKb)

0.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

M617-0456F in Drug Discovery

Included in Screening Libraries

DGK Inhibitors Library (10558 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with M617-0456F chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M617-0456F?
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What is the minimum amount of M617-0456F you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M617-0456F
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M617-0456F
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of M617-0456F available by request