C073-5704 Screening compound: (1R,2S,5R,7S)-N~6~-(4-ethoxyphenyl)-3-(4-methylbenzyl)-N~2~-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

C073-5704 Screening compound: (1R,2S,5R,7S)-N~6~-(4-ethoxyphenyl)-3-(4-methylbenzyl)-N~2~-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
C073-5704 Screening compound: (1R,2S,5R,7S)-N~6~-(4-ethoxyphenyl)-3-(4-methylbenzyl)-N~2~-(2-methylcyclohexyl)-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 C073-5704
(1R,2S,5R,7S)-N~6~-(4-ethoxyphenyl)-3-(4-methylbenzyl)-N~2~-(2-methylcyclohexyl)-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

C073-5704

Molecular Formula

C33H39N3O5 (C33 H39 N3 O5)

Compound Name

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

IUPAC name

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

SMILES

CCOc(cc1)ccc1NC(C([C@H]1C(N(Cc2ccc(C)cc2)C2C(NC3C(C)CCCC3)=O)=O)[C@H]3O[C@@]12C=C3)=O

InChI

InChI=1S/C33H39N3O5/c1-4-40-24-15-13-23(14-16-24)34-30(37)27-26-17-18-33(41-26)28(27)32(39)36(19-22-11-9-20(2)10-12-22)29(33)31(38)35-25-8-6-5-7-21(25)3/h9-18,21,25-29H,4-8,19H2,1-3H3,(H,34,37)(H,35,38)/t21?,25?,26-,27?,28-,29?,33-/m0/s1

InChI Key

ZXBVSWGEHKHTAU-DQIZEIMLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

557.69

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

4.853

Distribution Coefficient, logD

4.850

Water Solubility, LogSw

-4.45

Polar Surface Area

79.311

Acid Dissociation Constant (pKa)

9.51

Base Dissociation Constant (pKb)

3.89

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

48.50

C073-5704 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)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with C073-5704 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C073-5704 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C073-5704
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C073-5704
  • 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 C073-5704 available by request