C073-6416 Screening compound: (1S,2R,5S,7R)-3-(4-chlorobenzyl)-N~2~-(2-methylcyclohexyl)-N~6~-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

C073-6416 Screening compound: (1S,2R,5S,7R)-3-(4-chlorobenzyl)-N~2~-(2-methylcyclohexyl)-N~6~-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
C073-6416 Screening compound: (1S,2R,5S,7R)-3-(4-chlorobenzyl)-N~2~-(2-methylcyclohexyl)-N~6~-(3-methylphenyl)-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 C073-6416
(1S,2R,5S,7R)-3-(4-chlorobenzyl)-N~2~-(2-methylcyclohexyl)-N~6~-(3-methylphenyl)-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

C073-6416

Molecular Formula

C31H34ClN3O4 (C31 H34 ClN3 O4)

Compound Name

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

IUPAC name

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

SMILES

CC(CCCC1)C1NC(C([C@]1([C@H]2C3C(Nc4cc(C)ccc4)=O)O[C@H]3C=C1)N(Cc(cc1)ccc1Cl)C2=O)=O

InChI

InChI=1S/C31H34ClN3O4/c1-18-6-5-8-22(16-18)33-28(36)25-24-14-15-31(39-24)26(25)30(38)35(17-20-10-12-21(32)13-11-20)27(31)29(37)34-23-9-4-3-7-19(23)2/h5-6,8,10-16,19,23-27H,3-4,7,9,17H2,1-2H3,(H,33,36)(H,34,37)/t19?,23?,24-,25?,26+,27?,31-/m0/s1

InChI Key

LJLROPNQAVJCOR-WMVIDVQLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

548.08

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

5.015

Distribution Coefficient, logD

5.014

Water Solubility, LogSw

-5.05

Polar Surface Area

72.187

Acid Dissociation Constant (pKa)

10.01

Base Dissociation Constant (pKb)

-0.31

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

45.20

C073-6416 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Cyclic Ugi PPI Library (9586 compounds)

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C073-6416 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C073-6416 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C073-6416
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C073-6416
  • 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 C073-6416 available by request