S513-0590 Screening compound: N,1-dibenzyl-N-ethyl-7-oxoazepane-2-carboxamide

S513-0590 Screening compound: N,1-dibenzyl-N-ethyl-7-oxoazepane-2-carboxamide
S513-0590 Screening compound: N,1-dibenzyl-N-ethyl-7-oxoazepane-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S513-0590
N,1-dibenzyl-N-ethyl-7-oxoazepane-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

S513-0590

Molecular Formula

C23H28N2O2 (C23 H28 N2 O2)

Compound Name

N,1-dibenzyl-N-ethyl-7-oxoazepane-2-carboxamide

IUPAC name

N1-dibenzyl-N-ethyl-7-oxoazepane-2-carboxamide

SMILES

CCN(Cc1ccccc1)C(C(CCCC1)N(Cc2ccccc2)C1=O)=O

InChI

InChI=1S/C23H28N2O2/c1-2-24(17-19-11-5-3-6-12-19)23(27)21-15-9-10-16-22(26)25(21)18-20-13-7-4-8-14-20/h3-8,11-14,21H,2,9-10,15-18H2,1H3/t21-/m0/s1

InChI Key

CMGXGLUSHXVCPZ-NRFANRHFSA-N

MDL Number (MFCD)

MFCD31990413

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.49

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.348

Distribution Coefficient, logD

3.348

Water Solubility, LogSw

-3.43

Polar Surface Area

32.915

Acid Dissociation Constant (pKa)

20.88

Base Dissociation Constant (pKb)

3.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.13

S513-0590 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S513-0590 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S513-0590?
Check Price and Availability of S513-0590, 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 S513-0590 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S513-0590
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S513-0590
  • 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 S513-0590 available by request