E786-1004 Screening compound: 3-[benzyl(ethyl)amino]-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione

E786-1004 Screening compound: 3-[benzyl(ethyl)amino]-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
E786-1004 Screening compound: 3-[benzyl(ethyl)amino]-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E786-1004
3-[benzyl(ethyl)amino]-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione

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

E786-1004

Molecular Formula

C21H18N2O4 (C21 H18 N2 O4)

Compound Name

3-[benzyl(ethyl)amino]-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione

IUPAC name

3-[benzyl(ethyl)amino]-4-(3-oxo-34-dihydro-2H-14-benzoxazin-7-yl)cyclobut-3-ene-12-dione

SMILES

CCN(Cc1ccccc1)C(C(C1=O)=O)=C1c(cc1)cc(OC2)c1NC2=O

InChI

InChI=1S/C21H18N2O4/c1-2-23(11-13-6-4-3-5-7-13)19-18(20(25)21(19)26)14-8-9-15-16(10-14)27-12-17(24)22-15/h3-10H,2,11-12H2,1H3,(H,22,24)

InChI Key

YGFGPCJTKDVQSC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14918783

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.39

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.753

Distribution Coefficient, logD

2.753

Water Solubility, LogSw

-3.27

Polar Surface Area

62.711

Acid Dissociation Constant (pKa)

11.59

Base Dissociation Constant (pKb)

0.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

E786-1004 in Drug Discovery

Included in Screening Libraries

Glucocorticoid receptors Library (4806 compounds)

Purinergic Library (3321 compounds)

Antibacterial Compounds Library (13827 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
  • Endocrine
  • Nervous system
  • Cardiovascular
  • Metabolic
  • Infections
  • Immune system
  • animal
  • Cancer
Targets:
  • Nuclear receptors
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands
  • Receptor's ligands
  • PPI modulators

References: we are preparing a list of scientific research reports with E786-1004 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E786-1004?
Check Price and Availability of E786-1004, 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 E786-1004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E786-1004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E786-1004
  • 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 E786-1004 available by request