E786-0106 Screening compound: 3-[bis(2-methylpropyl)amino]-4-(4-chlorophenyl)cyclobut-3-ene-1,2-dione

E786-0106 Screening compound: 3-[bis(2-methylpropyl)amino]-4-(4-chlorophenyl)cyclobut-3-ene-1,2-dione
E786-0106 Screening compound: 3-[bis(2-methylpropyl)amino]-4-(4-chlorophenyl)cyclobut-3-ene-1,2-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E786-0106
3-[bis(2-methylpropyl)amino]-4-(4-chlorophenyl)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

E786-0106

Molecular Formula

C18H22ClNO2 (C18 H22 ClNO2)

Compound Name

3-[bis(2-methylpropyl)amino]-4-(4-chlorophenyl)cyclobut-3-ene-1,2-dione

IUPAC name

3-[bis(2-methylpropyl)amino]-4-(4-chlorophenyl)cyclobut-3-ene-12-dione

SMILES

CC(C)CN(CC(C)C)C(C(C1=O)=O)=C1c(cc1)ccc1Cl

InChI

InChI=1S/C18H22ClNO2/c1-11(2)9-20(10-12(3)4)16-15(17(21)18(16)22)13-5-7-14(19)8-6-13/h5-8,11-12H,9-10H2,1-4H3

InChI Key

PJEXXAJURXYFOM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14918531

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

319.83

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.147

Distribution Coefficient, logD

5.147

Water Solubility, LogSw

-5.70

Polar Surface Area

29.988

Acid Dissociation Constant (pKa)

25.60

Base Dissociation Constant (pKb)

0.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.40

E786-0106 in Drug Discovery

Included in Screening Libraries

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

MDM2-p53 interaction inhibitors Library (21687 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators
Agro:
  • Agro

References: we are preparing a list of scientific research reports with E786-0106 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E786-0106?
Check Price and Availability of E786-0106, 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 E786-0106 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E786-0106
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E786-0106
  • 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 E786-0106 available by request