C073-4242 Screening compound: (1S,2R,5S,7R)-N~6~-(3-chlorophenyl)-N~2~-cyclohexyl-3-(2-fluorobenzyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

C073-4242 Screening compound: (1S,2R,5S,7R)-N~6~-(3-chlorophenyl)-N~2~-cyclohexyl-3-(2-fluorobenzyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
C073-4242 Screening compound: (1S,2R,5S,7R)-N~6~-(3-chlorophenyl)-N~2~-cyclohexyl-3-(2-fluorobenzyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C073-4242
(1S,2R,5S,7R)-N~6~-(3-chlorophenyl)-N~2~-cyclohexyl-3-(2-fluorobenzyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

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

C073-4242

Molecular Formula

C29H29ClFN3O4 (C29 H29 ClFN3 O4)

Compound Name

(1S,2R,5S,7R)-N~6~-(3-chlorophenyl)-N~2~-cyclohexyl-3-(2-fluorobenzyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

IUPAC name

(5S7R)-N6-(3-chlorophenyl)-N2-cyclohexyl-3-[(2-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-26-dicarboxamide

SMILES

O=C(C([C@H]1C(N(Cc(cccc2)c2F)C2C(NC3CCCCC3)=O)=O)[C@H]3O[C@@]12C=C3)Nc1cccc(Cl)c1

InChI

InChI=1S/C29H29ClFN3O4/c30-18-8-6-11-20(15-18)33-26(35)23-22-13-14-29(38-22)24(23)28(37)34(16-17-7-4-5-12-21(17)31)25(29)27(36)32-19-9-2-1-3-10-19/h4-8,11-15,19,22-25H,1-3,9-10,16H2,(H,32,36)(H,33,35)/t22-,23?,24-,25?,29-/m0/s1

InChI Key

KOBUSAHPZQPINX-JKAWKZIYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

538.02

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.071

Distribution Coefficient, logD

4.964

Water Solubility, LogSw

-5.38

Polar Surface Area

71.797

Acid Dissociation Constant (pKa)

7.95

Base Dissociation Constant (pKb)

-0.34

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

41.40

C073-4242 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

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

CORONAVIRUS Library (20774 compounds)

Cyclic Ugi PPI Library (9586 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C073-4242 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C073-4242 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C073-4242
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C073-4242
  • 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 C073-4242 available by request