C428-0041 Screening compound: ethyl 4-[(1S,5S,6R,7R)-4-oxo-6-(4-toluidinocarbonyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl]tetrahydro-1(2H)-pyridinecarboxylate

C428-0041 Screening compound: ethyl 4-[(1S,5S,6R,7R)-4-oxo-6-(4-toluidinocarbonyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl]tetrahydro-1(2H)-pyridinecarboxylate
C428-0041 Screening compound: ethyl 4-[(1S,5S,6R,7R)-4-oxo-6-(4-toluidinocarbonyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl]tetrahydro-1(2H)-pyridinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C428-0041
ethyl 4-[(1S,5S,6R,7R)-4-oxo-6-(4-toluidinocarbonyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl]tetrahydro-1(2H)-pyridinecarboxylate

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

C428-0041

Molecular Formula

C24H29N3O5 (C24 H29 N3 O5)

Compound Name

ethyl 4-[(1S,5S,6R,7R)-4-oxo-6-(4-toluidinocarbonyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl]tetrahydro-1(2H)-pyridinecarboxylate

IUPAC name

ethyl 4-[(5S6R7R)-6-[(4-methylphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-en-3-yl]piperidine-1-carboxylate

SMILES

CCOC(N(CC1)CCC1N(C[C@@]1([C@@H]2[C@H]3C(Nc4ccc(C)cc4)=O)O[C@@H]3C=C1)C2=O)=O

InChI

InChI=1S/C24H29N3O5/c1-3-31-23(30)26-12-9-17(10-13-26)27-14-24-11-8-18(32-24)19(20(24)22(27)29)21(28)25-16-6-4-15(2)5-7-16/h4-8,11,17-20H,3,9-10,12-14H2,1-2H3,(H,25,28)/t18-,19+,20-,24+/m1/s1

InChI Key

SZDWVAVBKCXDIT-ZSTWQFLISA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.897

Distribution Coefficient, logD

2.896

Water Solubility, LogSw

-3.30

Polar Surface Area

69.806

Acid Dissociation Constant (pKa)

10.53

Base Dissociation Constant (pKb)

0.78

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

54.20

C428-0041 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Anti-HIV1 Library (19540 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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 C428-0041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C428-0041?
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What is the minimum amount of C428-0041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C428-0041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C428-0041
  • 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 C428-0041 available by request