C073-4531 Screening compound: (1S,2R,5S,7R)-N~2~-cyclohexyl-4-oxo-N~6~-(4-phenoxyphenyl)-3-(2-piperidinoethyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

C073-4531 Screening compound: (1S,2R,5S,7R)-N~2~-cyclohexyl-4-oxo-N~6~-(4-phenoxyphenyl)-3-(2-piperidinoethyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
C073-4531 Screening compound: (1S,2R,5S,7R)-N~2~-cyclohexyl-4-oxo-N~6~-(4-phenoxyphenyl)-3-(2-piperidinoethyl)-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 C073-4531
(1S,2R,5S,7R)-N~2~-cyclohexyl-4-oxo-N~6~-(4-phenoxyphenyl)-3-(2-piperidinoethyl)-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

C073-4531

Molecular Formula

C35H42N4O5 (C35 H42 N4 O5)

Compound Name

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

IUPAC name

(5S7R)-N2-cyclohexyl-4-oxo-N6-(4-phenoxyphenyl)-3-[2-(piperidin-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-26-dicarboxamide

SMILES

O=C(C([C@H]1C(N(CCN2CCCCC2)C2C(NC3CCCCC3)=O)=O)[C@H]3O[C@@]12C=C3)Nc(cc1)ccc1Oc1ccccc1

InChI

InChI=1S/C35H42N4O5/c40-32(36-25-14-16-27(17-15-25)43-26-12-6-2-7-13-26)29-28-18-19-35(44-28)30(29)34(42)39(23-22-38-20-8-3-9-21-38)31(35)33(41)37-24-10-4-1-5-11-24/h2,6-7,12-19,24,28-31H,1,3-5,8-11,20-23H2,(H,36,40)(H,37,41)/t28-,29?,30-,31?,35-/m0/s1

InChI Key

NRSCUTURPXUFIB-DYCCZLMGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

598.74

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.888

Distribution Coefficient, logD

3.554

Water Solubility, LogSw

-4.79

Polar Surface Area

82.506

Acid Dissociation Constant (pKa)

9.69

Base Dissociation Constant (pKb)

8.71

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

51.40

C073-4531 in Drug Discovery

Included in Screening Libraries

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

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 C073-4531 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C073-4531 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C073-4531
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C073-4531
  • 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 C073-4531 available by request