S782-0033 Screening compound: 3-(4-oxo-1,5-diazacycloundecane-1-carbonyl)benzonitrile

S782-0033 Screening compound: 3-(4-oxo-1,5-diazacycloundecane-1-carbonyl)benzonitrile
S782-0033 Screening compound: 3-(4-oxo-1,5-diazacycloundecane-1-carbonyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S782-0033
3-(4-oxo-1,5-diazacycloundecane-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

S782-0033

Molecular Formula

C17H21N3O2 (C17 H21 N3 O2)

Compound Name

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

IUPAC name

3-(4-oxo-15-diazacycloundecane-1-carbonyl)benzonitrile

SMILES

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

InChI

InChI=1S/C17H21N3O2/c18-13-14-6-5-7-15(12-14)17(22)20-10-4-2-1-3-9-19-16(21)8-11-20/h5-7,12H,1-4,8-11H2,(H,19,21)

InChI Key

IHOQNEYYPZGGMT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD30461756

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

299.37

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.913

Distribution Coefficient, logD

0.913

Water Solubility, LogSw

-1.88

Polar Surface Area

59.298

Acid Dissociation Constant (pKa)

14.79

Base Dissociation Constant (pKb)

0.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.06

S782-0033 in Drug Discovery

Included in Screening Libraries

Macrocycles Library (2450 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
  • Receptor's ligands
  • PPI modulators
Structure:
  • Cyclic compounds
  • 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 S782-0033 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S782-0033?
Check Price and Availability of S782-0033, 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 S782-0033 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S782-0033
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S782-0033
  • 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 S782-0033 available by request