S790-0043 Screening compound: 3-[4-(4-oxo-1,5-diazacycloundecane-1-carbonyl)piperidine-1-carbonyl]benzonitrile

S790-0043 Screening compound: 3-[4-(4-oxo-1,5-diazacycloundecane-1-carbonyl)piperidine-1-carbonyl]benzonitrile
S790-0043 Screening compound: 3-[4-(4-oxo-1,5-diazacycloundecane-1-carbonyl)piperidine-1-carbonyl]benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S790-0043
3-[4-(4-oxo-1,5-diazacycloundecane-1-carbonyl)piperidine-1-carbonyl]benzonitrile

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

S790-0043

Molecular Formula

C23H30N4O3 (C23 H30 N4 O3)

Compound Name

3-[4-(4-oxo-1,5-diazacycloundecane-1-carbonyl)piperidine-1-carbonyl]benzonitrile

IUPAC name

3-[4-(4-oxo-15-diazacycloundecane-1-carbonyl)piperidine-1-carbonyl]benzonitrile

SMILES

N#Cc1cccc(C(N(CC2)CCC2C(N(CCCCCCN2)CCC2=O)=O)=O)c1

InChI

InChI=1S/C23H30N4O3/c24-17-18-6-5-7-20(16-18)23(30)27-13-8-19(9-14-27)22(29)26-12-4-2-1-3-11-25-21(28)10-15-26/h5-7,16,19H,1-4,8-15H2,(H,25,28)

InChI Key

CWRNEIFHEOYKMP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD30461630

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.831

Distribution Coefficient, logD

0.831

Water Solubility, LogSw

-1.87

Polar Surface Area

75.946

Acid Dissociation Constant (pKa)

14.79

Base Dissociation Constant (pKb)

1.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

56.52

S790-0043 in Drug Discovery

Included in Screening Libraries

Macrocycles Library (2450 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics
  • Mimetics
Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors

References: we are preparing a list of scientific research reports with S790-0043 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S790-0043?
Check Price and Availability of S790-0043, 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 S790-0043 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S790-0043
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S790-0043
  • 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 S790-0043 available by request