S515-0597 Screening compound: 7-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-7-benzylazepan-2-one

S515-0597 Screening compound: 7-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-7-benzylazepan-2-one
S515-0597 Screening compound: 7-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-7-benzylazepan-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S515-0597
7-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-7-benzylazepan-2-one

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

S515-0597

Molecular Formula

C26H31N3O4 (C26 H31 N3 O4)

Compound Name

7-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-7-benzylazepan-2-one

IUPAC name

7-{4-[(2H-13-benzodioxol-5-yl)methyl]piperazine-1-carbonyl}-7-benzylazepan-2-one

SMILES

O=C(C(Cc1ccccc1)(CCCC1)NC1=O)N1CCN(Cc(cc2)cc3c2OCO3)CC1

InChI

InChI=1S/C26H31N3O4/c30-24-8-4-5-11-26(27-24,17-20-6-2-1-3-7-20)25(31)29-14-12-28(13-15-29)18-21-9-10-22-23(16-21)33-19-32-22/h1-3,6-7,9-10,16H,4-5,8,11-15,17-19H2,(H,27,30)/t26-/m1/s1

InChI Key

ORTSOJYRTASYKY-AREMUKBSSA-N

MDL Number (MFCD)

MFCD31985978

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.537

Distribution Coefficient, logD

2.152

Water Solubility, LogSw

-3.02

Polar Surface Area

63.646

Acid Dissociation Constant (pKa)

12.55

Base Dissociation Constant (pKb)

7.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

46.15

S515-0597 in Drug Discovery

Included in Screening Libraries

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

Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S515-0597 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S515-0597?
Check Price and Availability of S515-0597, 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 S515-0597 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S515-0597
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S515-0597
  • 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 S515-0597 available by request