E525-0697 Screening compound: N~3~-cyclopentyl-3-methyl-1-oxo-2-(2-thienylmethyl)-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazole-3-carboxamide

E525-0697 Screening compound: N~3~-cyclopentyl-3-methyl-1-oxo-2-(2-thienylmethyl)-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazole-3-carboxamide
E525-0697 Screening compound: N~3~-cyclopentyl-3-methyl-1-oxo-2-(2-thienylmethyl)-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E525-0697
N~3~-cyclopentyl-3-methyl-1-oxo-2-(2-thienylmethyl)-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

E525-0697

Molecular Formula

C22H24N4O2S (C22 H24 N4 O2 S)

Compound Name

N~3~-cyclopentyl-3-methyl-1-oxo-2-(2-thienylmethyl)-1,2,3,4-tetrahydropyrazino[1,2-a][1,3]benzimidazole-3-carboxamide

IUPAC name

N-cyclopentyl-12-methyl-10-oxo-11-[(thiophen-2-yl)methyl]-1811-triazatricyclo[7.4.0.0^{27}]trideca-2468-tetraene-12-carboxamide

SMILES

CC(Cn1c2nc3c1cccc3)(C(NC1CCCC1)=O)N(Cc1cccs1)C2=O

InChI

InChI=1S/C22H24N4O2S/c1-22(21(28)23-15-7-2-3-8-15)14-25-18-11-5-4-10-17(18)24-19(25)20(27)26(22)13-16-9-6-12-29-16/h4-6,9-12,15H,2-3,7-8,13-14H2,1H3,(H,23,28)/t22-/m0/s1

InChI Key

KHSRKXJBWACIQZ-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD14895226

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.953

Distribution Coefficient, logD

3.953

Water Solubility, LogSw

-3.91

Polar Surface Area

51.687

Acid Dissociation Constant (pKa)

15.30

Base Dissociation Constant (pKb)

1.17

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

E525-0697 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)

GPCR Targeted Library (31838 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Structure:
  • Cyclic compounds
Targets:
  • GPCR
  • Kinases

References: we are preparing a list of scientific research reports with E525-0697 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E525-0697?
Check Price and Availability of E525-0697, 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 E525-0697 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E525-0697
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E525-0697
  • 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 E525-0697 available by request