C073-4427 Screening compound: (1R,2S,5R,7S)-N~2~-cyclohexyl-N~6~-(4-ethoxyphenyl)-4-oxo-3-(2-thienylmethyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

C073-4427 Screening compound: (1R,2S,5R,7S)-N~2~-cyclohexyl-N~6~-(4-ethoxyphenyl)-4-oxo-3-(2-thienylmethyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
C073-4427 Screening compound: (1R,2S,5R,7S)-N~2~-cyclohexyl-N~6~-(4-ethoxyphenyl)-4-oxo-3-(2-thienylmethyl)-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 C073-4427
(1R,2S,5R,7S)-N~2~-cyclohexyl-N~6~-(4-ethoxyphenyl)-4-oxo-3-(2-thienylmethyl)-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

C073-4427

Molecular Formula

C29H33N3O5S (C29 H33 N3 O5 S)

Compound Name

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

IUPAC name

(5R7S)-N2-cyclohexyl-N6-(4-ethoxyphenyl)-4-oxo-3-[(thiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-26-dicarboxamide

SMILES

CCOc(cc1)ccc1NC(C([C@H]1C(N(Cc2cccs2)C2C(NC3CCCCC3)=O)=O)[C@H]3O[C@]12C=C3)=O

InChI

InChI=1S/C29H33N3O5S/c1-2-36-20-12-10-19(11-13-20)30-26(33)23-22-14-15-29(37-22)24(23)28(35)32(17-21-9-6-16-38-21)25(29)27(34)31-18-7-4-3-5-8-18/h6,9-16,18,22-25H,2-5,7-8,17H2,1H3,(H,30,33)(H,31,34)/t22-,23?,24+,25?,29-/m0/s1

InChI Key

YSKHCGHIOWXULZ-RTROPFRJSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

535.66

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.181

Distribution Coefficient, logD

4.178

Water Solubility, LogSw

-4.11

Polar Surface Area

79.939

Acid Dissociation Constant (pKa)

9.51

Base Dissociation Constant (pKb)

3.89

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

48.30

C073-4427 in Drug Discovery

Included in Screening Libraries

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

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 C073-4427 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C073-4427?
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What is the minimum amount of C073-4427 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C073-4427
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C073-4427
  • 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 C073-4427 available by request