E786-0879 Screening compound: 3-{[2-(4-chlorophenyl)ethyl]amino}-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione

E786-0879 Screening compound: 3-{[2-(4-chlorophenyl)ethyl]amino}-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
E786-0879 Screening compound: 3-{[2-(4-chlorophenyl)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 E786-0879
3-{[2-(4-chlorophenyl)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

E786-0879

Molecular Formula

C20H15ClN2O4 (C20 H15 ClN2 O4)

Compound Name

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

IUPAC name

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

SMILES

O=C(C1=O)C(c(cc2)cc(OC3)c2NC3=O)=C1NCCc(cc1)ccc1Cl

InChI

InChI=1S/C20H15ClN2O4/c21-13-4-1-11(2-5-13)7-8-22-18-17(19(25)20(18)26)12-3-6-14-15(9-12)27-10-16(24)23-14/h1-6,9,22H,7-8,10H2,(H,23,24)

InChI Key

VMBDSNGZUXPMAA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14918725

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.8

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.404

Distribution Coefficient, logD

2.404

Water Solubility, LogSw

-3.42

Polar Surface Area

70.328

Acid Dissociation Constant (pKa)

11.59

Base Dissociation Constant (pKb)

1.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

E786-0879 in Drug Discovery

Included in Screening Libraries

Glucocorticoid receptors Library (4806 compounds)

KRAS-Targeted Library (16000 compounds)

Purinergic Library (3321 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
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Cardiovascular
  • Metabolic
  • Cancer
Targets:
  • Nuclear receptors
  • Kinases
  • 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 E786-0879 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E786-0879?
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What is the minimum amount of E786-0879 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E786-0879
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E786-0879
  • 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 E786-0879 available by request