E645-2076 Screening compound: N~1~-(4-ethylbenzyl)-4-[5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl]butanamide

E645-2076 Screening compound: N~1~-(4-ethylbenzyl)-4-[5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl]butanamide
E645-2076 Screening compound: N~1~-(4-ethylbenzyl)-4-[5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E645-2076
N~1~-(4-ethylbenzyl)-4-[5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl]butanamide

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

E645-2076

Molecular Formula

C25H25N3O3 (C25 H25 N3 O3)

Compound Name

N~1~-(4-ethylbenzyl)-4-[5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl]butanamide

IUPAC name

N-[(4-ethylphenyl)methyl]-4-{9-oxo-2-oxa-410-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaen-10-yl}butanamide

SMILES

CCc1ccc(CNC(CCCN(c(cccc2)c2Oc2c3cccn2)C3=O)=O)cc1

InChI

InChI=1S/C25H25N3O3/c1-2-18-11-13-19(14-12-18)17-27-23(29)10-6-16-28-21-8-3-4-9-22(21)31-24-20(25(28)30)7-5-15-26-24/h3-5,7-9,11-15H,2,6,10,16-17H2,1H3,(H,27,29)

InChI Key

MJSLKXXIFRMOQW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14907726

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.632

Distribution Coefficient, logD

3.632

Water Solubility, LogSw

-3.79

Polar Surface Area

56.982

Acid Dissociation Constant (pKa)

13.01

Base Dissociation Constant (pKb)

-0.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

E645-2076 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Cardiovascular Library (22201 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E645-2076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E645-2076?
Check Price and Availability of E645-2076, 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 E645-2076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E645-2076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E645-2076
  • 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 E645-2076 available by request