C428-0070 Screening compound: ethyl 2-{(1S,5S,7R)-6-[(4-acetylanilino)carbonyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl}acetate

C428-0070 Screening compound: ethyl 2-{(1S,5S,7R)-6-[(4-acetylanilino)carbonyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl}acetate
C428-0070 Screening compound: ethyl 2-{(1S,5S,7R)-6-[(4-acetylanilino)carbonyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound C428-0070
ethyl 2-{(1S,5S,7R)-6-[(4-acetylanilino)carbonyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl}acetate

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

C428-0070

Molecular Formula

C21H22N2O6 (C21 H22 N2 O6)

Compound Name

ethyl 2-{(1S,5S,7R)-6-[(4-acetylanilino)carbonyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl}acetate

IUPAC name

ethyl 2-[(5S7R)-6-[(4-acetylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-en-3-yl]acetate

SMILES

CCOC(CN(C[C@@]1([C@@H]2C3C(Nc(cc4)ccc4C(C)=O)=O)O[C@@H]3C=C1)C2=O)=O

InChI

InChI=1S/C21H22N2O6/c1-3-28-16(25)10-23-11-21-9-8-15(29-21)17(18(21)20(23)27)19(26)22-14-6-4-13(5-7-14)12(2)24/h4-9,15,17-18H,3,10-11H2,1-2H3,(H,22,26)/t15-,17?,18-,21+/m1/s1

InChI Key

LEEGAMGSKLQPRO-NMVAHXIRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.42

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.936

Distribution Coefficient, logD

0.906

Water Solubility, LogSw

-2.07

Polar Surface Area

81.896

Acid Dissociation Constant (pKa)

8.56

Base Dissociation Constant (pKb)

-2.60

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

42.86

C428-0070 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C428-0070 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C428-0070?
Check Price and Availability of C428-0070, 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 C428-0070 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C428-0070
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C428-0070
  • 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 C428-0070 available by request