C073-3858 Screening compound: (1S,2R,5S,7R)-3-benzyl-N~2~-(2,3-dimethylcyclohexyl)-N~6~-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

C073-3858 Screening compound: (1S,2R,5S,7R)-3-benzyl-N~2~-(2,3-dimethylcyclohexyl)-N~6~-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
C073-3858 Screening compound: (1S,2R,5S,7R)-3-benzyl-N~2~-(2,3-dimethylcyclohexyl)-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 C073-3858
(1S,2R,5S,7R)-3-benzyl-N~2~-(2,3-dimethylcyclohexyl)-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

C073-3858

Molecular Formula

C32H37N3O4 (C32 H37 N3 O4)

Compound Name

(1S,2R,5S,7R)-3-benzyl-N~2~-(2,3-dimethylcyclohexyl)-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-benzyl-N2-(23-dimethylcyclohexyl)-N6-(3-methylphenyl)-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(Nc4cc(C)ccc4)=O)O[C@H]3C=C1)N(Cc1ccccc1)C2=O)=O

InChI

InChI=1S/C32H37N3O4/c1-19-9-7-13-23(17-19)33-29(36)26-25-15-16-32(39-25)27(26)31(38)35(18-22-11-5-4-6-12-22)28(32)30(37)34-24-14-8-10-20(2)21(24)3/h4-7,9,11-13,15-17,20-21,24-28H,8,10,14,18H2,1-3H3,(H,33,36)(H,34,37)/t20?,21?,24?,25-,26?,27-,28?,32-/m0/s1

InChI Key

OMKMFASEYFZRPP-CWMNGABGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

527.66

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

4.195

Distribution Coefficient, logD

4.194

Water Solubility, LogSw

-4.37

Polar Surface Area

72.187

Acid Dissociation Constant (pKa)

10.01

Base Dissociation Constant (pKb)

-0.36

Number of Chiral Centers

8.00

Percent sp3 carbon bonding

46.90

C073-3858 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Cyclic Ugi PPI Library (9586 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 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
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with C073-3858 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C073-3858
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C073-3858
  • 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 C073-3858 available by request