E538-0161 Screening compound: 10-acetamido-8-fluoro-2-[(4-fluorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-1H,2H,3H,4H-pyrazino[1,2-a]indole-3-carboxamide

E538-0161 Screening compound: 10-acetamido-8-fluoro-2-[(4-fluorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-1H,2H,3H,4H-pyrazino[1,2-a]indole-3-carboxamide
E538-0161 Screening compound: 10-acetamido-8-fluoro-2-[(4-fluorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-1H,2H,3H,4H-pyrazino[1,2-a]indole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E538-0161
10-acetamido-8-fluoro-2-[(4-fluorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-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

E538-0161

Molecular Formula

C27H30F2N4O3 (C27 H30 F2 N4 O3)

Compound Name

10-acetamido-8-fluoro-2-[(4-fluorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-1H,2H,3H,4H-pyrazino[1,2-a]indole-3-carboxamide

IUPAC name

10-acetamido-8-fluoro-2-[(4-fluorophenyl)methyl]-3-methyl-N-(3-methylbutyl)-1-oxo-1H2H3H4H-pyrazino[12-a]indole-3-carboxamide

SMILES

CC(C)CCNC(C(C)(Cn(c(cc1)c2cc1F)c1c2NC(C)=O)N(Cc(cc2)ccc2F)C1=O)=O

InChI

InChI=1S/C27H30F2N4O3/c1-16(2)11-12-30-26(36)27(4)15-32-22-10-9-20(29)13-21(22)23(31-17(3)34)24(32)25(35)33(27)14-18-5-7-19(28)8-6-18/h5-10,13,16H,11-12,14-15H2,1-4H3,(H,30,36)(H,31,34)/t27-/m0/s1

InChI Key

ITZKNAUYBDEQRW-MHZLTWQESA-N

MDL Number (MFCD)

MFCD27599991

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.561

Distribution Coefficient, logD

3.548

Water Solubility, LogSw

-3.78

Polar Surface Area

62.767

Acid Dissociation Constant (pKa)

8.92

Base Dissociation Constant (pKb)

3.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.00

E538-0161 in Drug Discovery

Included in Screening Libraries

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

Cyclic Ugi PPI Library (9586 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Developmental Pathway (Hh/Wnt) Set (2238 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics
  • Mimetics
Therapeutical areas:
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Others

References: we are preparing a list of scientific research reports with E538-0161 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E538-0161?
Check Price and Availability of E538-0161, 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 E538-0161 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E538-0161
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E538-0161
  • 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 E538-0161 available by request