8017-1009 Screening compound: N~1~-[8-(benzyloxy)-3-nitrodibenzo[b,f]oxepin-1-yl]-N~1~-methylacetamide

8017-1009 Screening compound: N~1~-[8-(benzyloxy)-3-nitrodibenzo[b,f]oxepin-1-yl]-N~1~-methylacetamide
8017-1009 Screening compound: N~1~-[8-(benzyloxy)-3-nitrodibenzo[b,f]oxepin-1-yl]-N~1~-methylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-1009
N~1~-[8-(benzyloxy)-3-nitrodibenzo[b,f]oxepin-1-yl]-N~1~-methylacetamide

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

8017-1009

Molecular Formula

C24H20N2O5 (C24 H20 N2 O5)

Compound Name

N~1~-[8-(benzyloxy)-3-nitrodibenzo[b,f]oxepin-1-yl]-N~1~-methylacetamide

IUPAC name

N-[13-(benzyloxy)-5-nitro-2-oxatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)4691113-heptaen-7-yl]-N-methylacetamide

SMILES

CC(N(C)c1cc([N+]([O-])=O)cc2c1C=Cc(cc(cc1)OCc3ccccc3)c1O2)=O

InChI

InChI=1S/C24H20N2O5/c1-16(27)25(2)22-13-19(26(28)29)14-24-21(22)10-8-18-12-20(9-11-23(18)31-24)30-15-17-6-4-3-5-7-17/h3-14H,15H2,1-2H3

InChI Key

SBISNEZKNSQKRG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06014068

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.464

Distribution Coefficient, logD

4.464

Water Solubility, LogSw

-4.77

Polar Surface Area

63.800

Acid Dissociation Constant (pKa)

22.47

Base Dissociation Constant (pKb)

-7.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

8017-1009 in Drug Discovery

Included in Screening Libraries

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 8017-1009 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-1009?
Check Price and Availability of 8017-1009, 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 8017-1009 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-1009
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-1009
  • 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 8017-1009 available by request