E957-0814 Screening compound: 3-cyclohexaneamido-N-[(4-fluorophenyl)methyl]-N-[(pyridin-3-yl)methyl]-1-benzofuran-2-carboxamide

E957-0814 Screening compound: 3-cyclohexaneamido-N-[(4-fluorophenyl)methyl]-N-[(pyridin-3-yl)methyl]-1-benzofuran-2-carboxamide
E957-0814 Screening compound: 3-cyclohexaneamido-N-[(4-fluorophenyl)methyl]-N-[(pyridin-3-yl)methyl]-1-benzofuran-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E957-0814
3-cyclohexaneamido-N-[(4-fluorophenyl)methyl]-N-[(pyridin-3-yl)methyl]-1-benzofuran-2-carboxamide

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

E957-0814

Molecular Formula

C29H28FN3O3 (C29 H28 FN3 O3)

Compound Name

3-cyclohexaneamido-N-[(4-fluorophenyl)methyl]-N-[(pyridin-3-yl)methyl]-1-benzofuran-2-carboxamide

IUPAC name

3-cyclohexaneamido-N-[(4-fluorophenyl)methyl]-N-[(pyridin-3-yl)methyl]-1-benzofuran-2-carboxamide

SMILES

O=C(C1CCCCC1)Nc1c(C(N(Cc(cc2)ccc2F)Cc2cnccc2)=O)oc2c1cccc2

InChI

InChI=1S/C29H28FN3O3/c30-23-14-12-20(13-15-23)18-33(19-21-7-6-16-31-17-21)29(35)27-26(24-10-4-5-11-25(24)36-27)32-28(34)22-8-2-1-3-9-22/h4-7,10-17,22H,1-3,8-9,18-19H2,(H,32,34)

InChI Key

KTFQJWZFCJLRGP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14932068

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

485.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.614

Distribution Coefficient, logD

4.584

Water Solubility, LogSw

-4.31

Polar Surface Area

56.109

Acid Dissociation Constant (pKa)

8.56

Base Dissociation Constant (pKb)

2.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.60

E957-0814 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

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

GPCR Targeted Library (31838 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Agro:
  • Agro
  • Agro
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E957-0814 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E957-0814?
Check Price and Availability of E957-0814, 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 E957-0814 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E957-0814
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E957-0814
  • 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 E957-0814 available by request