E525-2164 Screening compound: 2-(1,3-benzodioxol-5-ylmethyl)-N~3~-(4-fluorobenzyl)-3-methyl-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazole-3-carboxamide

E525-2164 Screening compound: 2-(1,3-benzodioxol-5-ylmethyl)-N~3~-(4-fluorobenzyl)-3-methyl-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazole-3-carboxamide
E525-2164 Screening compound: 2-(1,3-benzodioxol-5-ylmethyl)-N~3~-(4-fluorobenzyl)-3-methyl-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E525-2164
2-(1,3-benzodioxol-5-ylmethyl)-N~3~-(4-fluorobenzyl)-3-methyl-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazole-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

E525-2164

Molecular Formula

C27H23FN4O4 (C27 H23 FN4 O4)

Compound Name

2-(1,3-benzodioxol-5-ylmethyl)-N~3~-(4-fluorobenzyl)-3-methyl-1-oxo-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazole-3-carboxamide

IUPAC name

11-[(2H-13-benzodioxol-5-yl)methyl]-N-[(4-fluorophenyl)methyl]-12-methyl-10-oxo-1811-triazatricyclo[7.4.0.0^{27}]trideca-2468-tetraene-12-carboxamide

SMILES

CC(Cn1c2nc3c1cccc3)(C(NCc(cc1)ccc1F)=O)N(Cc(cc1)cc3c1OCO3)C2=O

InChI

InChI=1S/C27H23FN4O4/c1-27(26(34)29-13-17-6-9-19(28)10-7-17)15-31-21-5-3-2-4-20(21)30-24(31)25(33)32(27)14-18-8-11-22-23(12-18)36-16-35-22/h2-12H,13-16H2,1H3,(H,29,34)/t27-/m0/s1

InChI Key

FNUPUHIIDBPRKM-MHZLTWQESA-N

MDL Number (MFCD)

MFCD27599926

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.293

Distribution Coefficient, logD

4.293

Water Solubility, LogSw

-4.35

Polar Surface Area

67.693

Acid Dissociation Constant (pKa)

11.75

Base Dissociation Constant (pKb)

-0.84

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

E525-2164 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Cyclic Ugi PPI Library (9586 compounds)

Protein-Protein Interaction Library (218420 compounds)

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

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with E525-2164 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E525-2164?
Check Price and Availability of E525-2164, 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 E525-2164 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E525-2164
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E525-2164
  • 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 E525-2164 available by request