S515-0688 Screening compound: 2-benzyl-7-oxoazepane-2-carboxylic acid

S515-0688 Screening compound: 2-benzyl-7-oxoazepane-2-carboxylic acid
S515-0688 Screening compound: 2-benzyl-7-oxoazepane-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound S515-0688
2-benzyl-7-oxoazepane-2-carboxylic acid

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

S515-0688

Molecular Formula

C14H17NO3 (C14 H17 NO3)

Compound Name

2-benzyl-7-oxoazepane-2-carboxylic acid

IUPAC name

2-benzyl-7-oxoazepane-2-carboxylic acid

SMILES

OC(C(Cc1ccccc1)(CCCC1)NC1=O)=O

InChI

InChI=1S/C14H17NO3/c16-12-8-4-5-9-14(15-12,13(17)18)10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,15,16)(H,17,18)/t14-/m1/s1

InChI Key

HZJAEJOBMCPWSS-CQSZACIVSA-N

MDL Number (MFCD)

MFCD28897664

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

247.29

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.267

Distribution Coefficient, logD

-2.055

Water Solubility, LogSw

-1.67

Polar Surface Area

54.750

Acid Dissociation Constant (pKa)

4.08

Base Dissociation Constant (pKb)

-1.10

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.86

S515-0688 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 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)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

SH2 PTB Focused Library (6188 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • Epigenetic
  • PPI modulators
Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
  • Cancer

References: we are preparing a list of scientific research reports with S515-0688 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S515-0688?
Check Price and Availability of S515-0688, 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 S515-0688 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S515-0688
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S515-0688
  • 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 S515-0688 available by request