E786-0897 Screening compound: ethyl 4-[3,4-dioxo-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclobut-1-en-1-yl]piperazine-1-carboxylate

E786-0897 Screening compound: ethyl 4-[3,4-dioxo-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclobut-1-en-1-yl]piperazine-1-carboxylate
E786-0897 Screening compound: ethyl 4-[3,4-dioxo-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclobut-1-en-1-yl]piperazine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound E786-0897
ethyl 4-[3,4-dioxo-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclobut-1-en-1-yl]piperazine-1-carboxylate

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

E786-0897

Molecular Formula

C19H19N3O6 (C19 H19 N3 O6)

Compound Name

ethyl 4-[3,4-dioxo-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclobut-1-en-1-yl]piperazine-1-carboxylate

IUPAC name

ethyl 4-[34-dioxo-2-(3-oxo-34-dihydro-2H-14-benzoxazin-7-yl)cyclobut-1-en-1-yl]piperazine-1-carboxylate

SMILES

CCOC(N(CC1)CCN1C(C(C1=O)=O)=C1c(cc1)cc(OC2)c1NC2=O)=O

InChI

InChI=1S/C19H19N3O6/c1-2-27-19(26)22-7-5-21(6-8-22)16-15(17(24)18(16)25)11-3-4-12-13(9-11)28-10-14(23)20-12/h3-4,9H,2,5-8,10H2,1H3,(H,20,23)

InChI Key

SDHHBFGCDAAERD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14918736

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.38

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.465

Distribution Coefficient, logD

1.465

Water Solubility, LogSw

-2.40

Polar Surface Area

86.204

Acid Dissociation Constant (pKa)

11.59

Base Dissociation Constant (pKb)

1.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.80

E786-0897 in Drug Discovery

Included in Screening Libraries

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

Eccentric PPI Library (11937 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with E786-0897 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E786-0897?
Check Price and Availability of E786-0897, 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 E786-0897 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E786-0897
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E786-0897
  • 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 E786-0897 available by request