E645-0698 Screening compound: N~1~-(1,3-benzodioxol-5-ylmethyl)-2-[8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl]acetamide

E645-0698 Screening compound: N~1~-(1,3-benzodioxol-5-ylmethyl)-2-[8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl]acetamide
E645-0698 Screening compound: N~1~-(1,3-benzodioxol-5-ylmethyl)-2-[8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E645-0698
N~1~-(1,3-benzodioxol-5-ylmethyl)-2-[8-chloro-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

E645-0698

Molecular Formula

C22H16ClN3O5 (C22 H16 ClN3 O5)

Compound Name

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

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-2-{13-chloro-9-oxo-2-oxa-410-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaen-10-yl}acetamide

SMILES

O=C(CN(c(cc(cc1)Cl)c1Oc1c2cccn1)C2=O)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C22H16ClN3O5/c23-14-4-6-17-16(9-14)26(22(28)15-2-1-7-24-21(15)31-17)11-20(27)25-10-13-3-5-18-19(8-13)30-12-29-18/h1-9H,10-12H2,(H,25,27)

InChI Key

XGCZNPUFHNLRSO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14907582

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.84

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.284

Distribution Coefficient, logD

3.284

Water Solubility, LogSw

-3.88

Polar Surface Area

74.119

Acid Dissociation Constant (pKa)

14.74

Base Dissociation Constant (pKb)

-0.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

E645-0698 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Kinases
  • Others
Mechanism of action:
  • Epigenetic
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E645-0698 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E645-0698?
Check Price and Availability of E645-0698, 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 E645-0698 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E645-0698
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E645-0698
  • 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 E645-0698 available by request