C073-3594 Screening compound: (1R,2S,5R,7S)-N~2~-(2,3-dimethylcyclohexyl)-3-(2-fluorobenzyl)-N~6~-[3-(methylsulfanyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

C073-3594 Screening compound: (1R,2S,5R,7S)-N~2~-(2,3-dimethylcyclohexyl)-3-(2-fluorobenzyl)-N~6~-[3-(methylsulfanyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
C073-3594 Screening compound: (1R,2S,5R,7S)-N~2~-(2,3-dimethylcyclohexyl)-3-(2-fluorobenzyl)-N~6~-[3-(methylsulfanyl)phenyl]-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 C073-3594
(1R,2S,5R,7S)-N~2~-(2,3-dimethylcyclohexyl)-3-(2-fluorobenzyl)-N~6~-[3-(methylsulfanyl)phenyl]-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

C073-3594

Molecular Formula

C32H36FN3O4S (C32 H36 FN3 O4 S)

Compound Name

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

IUPAC name

(5R7S)-N2-(23-dimethylcyclohexyl)-3-[(2-fluorophenyl)methyl]-N6-[3-(methylsulfanyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-26-dicarboxamide

SMILES

CC(CCC1)C(C)C1NC(C([C@]1([C@H]2C3C(Nc4cccc(SC)c4)=O)O[C@H]3C=C1)N(Cc(cccc1)c1F)C2=O)=O

InChI

InChI=1S/C32H36FN3O4S/c1-18-8-6-13-24(19(18)2)35-30(38)28-32-15-14-25(40-32)26(29(37)34-21-10-7-11-22(16-21)41-3)27(32)31(39)36(28)17-20-9-4-5-12-23(20)33/h4-5,7,9-12,14-16,18-19,24-28H,6,8,13,17H2,1-3H3,(H,34,37)(H,35,38)/t18?,19?,24?,25-,26?,27-,28?,32-/m0/s1

InChI Key

ONJBGMXAENCOBB-WZVQSUQGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

577.72

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.771

Distribution Coefficient, logD

4.768

Water Solubility, LogSw

-4.58

Polar Surface Area

72.187

Acid Dissociation Constant (pKa)

9.65

Base Dissociation Constant (pKb)

-0.36

Number of Chiral Centers

8.00

Percent sp3 carbon bonding

46.90

C073-3594 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 C073-3594 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C073-3594 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C073-3594
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C073-3594
  • 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 C073-3594 available by request