E645-0461 Screening compound: N~1~-(2-bromobenzyl)-2-[8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl]acetamide

E645-0461 Screening compound: N~1~-(2-bromobenzyl)-2-[8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl]acetamide
E645-0461 Screening compound: N~1~-(2-bromobenzyl)-2-[8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E645-0461
N~1~-(2-bromobenzyl)-2-[8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl]acetamide

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

E645-0461

Molecular Formula

C22H18BrN3O3 (C22 H18 BrN3 O3)

Compound Name

N~1~-(2-bromobenzyl)-2-[8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl]acetamide

IUPAC name

N-[(2-bromophenyl)methyl]-2-{13-methyl-9-oxo-2-oxa-410-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaen-10-yl}acetamide

SMILES

Cc(cc1)cc(N2CC(NCc(cccc3)c3Br)=O)c1Oc(nccc1)c1C2=O

InChI

InChI=1S/C22H18BrN3O3/c1-14-8-9-19-18(11-14)26(22(28)16-6-4-10-24-21(16)29-19)13-20(27)25-12-15-5-2-3-7-17(15)23/h2-11H,12-13H2,1H3,(H,25,27)

InChI Key

HQZKBVNVAJCAJO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14907524

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.31

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.118

Distribution Coefficient, logD

4.118

Water Solubility, LogSw

-4.29

Polar Surface Area

57.004

Acid Dissociation Constant (pKa)

13.23

Base Dissociation Constant (pKb)

-1.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

E645-0461 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with E645-0461 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E645-0461?
Check Price and Availability of E645-0461, 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 E645-0461 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E645-0461
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E645-0461
  • 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 E645-0461 available by request