E850-0552 Screening compound: 2-[(5-bromo-2-methoxyphenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-1H,2H,3H,4H-pyrazino[1,2-a]indole-3-carboxamide

E850-0552 Screening compound: 2-[(5-bromo-2-methoxyphenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-1H,2H,3H,4H-pyrazino[1,2-a]indole-3-carboxamide
E850-0552 Screening compound: 2-[(5-bromo-2-methoxyphenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-1H,2H,3H,4H-pyrazino[1,2-a]indole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E850-0552
2-[(5-bromo-2-methoxyphenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-1H,2H,3H,4H-pyrazino[1,2-a]indole-3-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

E850-0552

Molecular Formula

C34H36BrN3O4 (C34 H36 BrN3 O4)

Compound Name

2-[(5-bromo-2-methoxyphenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-1H,2H,3H,4H-pyrazino[1,2-a]indole-3-carboxamide

IUPAC name

2-[(5-bromo-2-methoxyphenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-1H2H3H4H-pyrazino[12-a]indole-3-carboxamide

SMILES

COc1cc(n(CC(C(NC2CCCCCC2)=O)(c2ccccc2)N(Cc(cc(cc2)Br)c2OC)C2=O)c2c2)c2cc1

InChI

InChI=1S/C34H36BrN3O4/c1-41-28-16-14-23-19-30-32(39)38(21-24-18-26(35)15-17-31(24)42-2)34(22-37(30)29(23)20-28,25-10-6-5-7-11-25)33(40)36-27-12-8-3-4-9-13-27/h5-7,10-11,14-20,27H,3-4,8-9,12-13,21-22H2,1-2H3,(H,36,40)/t34-/m1/s1

InChI Key

ZFRGNJRLWHZEPH-UUWRZZSWSA-N

MDL Number (MFCD)

MFCD14921695

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

630.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

7.739

Distribution Coefficient, logD

7.739

Water Solubility, LogSw

-5.92

Polar Surface Area

56.380

Acid Dissociation Constant (pKa)

13.25

Base Dissociation Constant (pKb)

1.47

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.30

E850-0552 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Cyclic Ugi PPI Library (9586 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with E850-0552 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E850-0552?
Check Price and Availability of E850-0552, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of E850-0552 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E850-0552
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E850-0552
  • 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 E850-0552 available by request