C428-0042 Screening compound: ethyl 4-{(1S,5S,7R)-6-[(3-fluoro-4-methylanilino)carbonyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl}tetrahydro-1(2H)-pyridinecarboxylate

C428-0042 Screening compound: ethyl 4-{(1S,5S,7R)-6-[(3-fluoro-4-methylanilino)carbonyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl}tetrahydro-1(2H)-pyridinecarboxylate
C428-0042 Screening compound: ethyl 4-{(1S,5S,7R)-6-[(3-fluoro-4-methylanilino)carbonyl]-4-oxo-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 C428-0042
ethyl 4-{(1S,5S,7R)-6-[(3-fluoro-4-methylanilino)carbonyl]-4-oxo-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

C428-0042

Molecular Formula

C24H28FN3O5 (C24 H28 FN3 O5)

Compound Name

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

IUPAC name

ethyl 4-[(5S7R)-6-[(3-fluoro-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]2C3C(Nc4cc(F)c(C)cc4)=O)O[C@@H]3C=C1)C2=O)=O

InChI

InChI=1S/C24H28FN3O5/c1-3-32-23(31)27-10-7-16(8-11-27)28-13-24-9-6-18(33-24)19(20(24)22(28)30)21(29)26-15-5-4-14(2)17(25)12-15/h4-6,9,12,16,18-20H,3,7-8,10-11,13H2,1-2H3,(H,26,29)/t18-,19?,20-,24+/m1/s1

InChI Key

ZZLYMEADZDXWGI-XRQQCSKBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.5

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

3.123

Distribution Coefficient, logD

3.099

Water Solubility, LogSw

-3.15

Polar Surface Area

69.806

Acid Dissociation Constant (pKa)

8.65

Base Dissociation Constant (pKb)

0.78

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

54.20

C428-0042 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Anti-HIV1 Library (19540 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C428-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C428-0042?
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What is the minimum amount of C428-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C428-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C428-0042
  • 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 C428-0042 available by request