C073-4133 Screening compound: (1R,2S,5R,7S)-N~2~-cyclohexyl-3-(3-methoxybenzyl)-N~6~-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

C073-4133 Screening compound: (1R,2S,5R,7S)-N~2~-cyclohexyl-3-(3-methoxybenzyl)-N~6~-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
C073-4133 Screening compound: (1R,2S,5R,7S)-N~2~-cyclohexyl-3-(3-methoxybenzyl)-N~6~-(4-methoxyphenyl)-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 C073-4133
(1R,2S,5R,7S)-N~2~-cyclohexyl-3-(3-methoxybenzyl)-N~6~-(4-methoxyphenyl)-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

C073-4133

Molecular Formula

C31H35N3O6 (C31 H35 N3 O6)

Compound Name

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

IUPAC name

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

SMILES

COc(cc1)ccc1NC(C([C@H]1C(N(Cc2cc(OC)ccc2)C2C(NC3CCCCC3)=O)=O)[C@H]3O[C@@]12C=C3)=O

InChI

InChI=1S/C31H35N3O6/c1-38-22-13-11-21(12-14-22)32-28(35)25-24-15-16-31(40-24)26(25)30(37)34(18-19-7-6-10-23(17-19)39-2)27(31)29(36)33-20-8-4-3-5-9-20/h6-7,10-17,20,24-27H,3-5,8-9,18H2,1-2H3,(H,32,35)(H,33,36)/t24-,25?,26-,27?,31-/m0/s1

InChI Key

KKALZWIUEXRTOO-HGQQOORBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

545.64

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.880

Distribution Coefficient, logD

3.877

Water Solubility, LogSw

-4.21

Polar Surface Area

86.884

Acid Dissociation Constant (pKa)

9.51

Base Dissociation Constant (pKb)

3.89

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

45.20

C073-4133 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)

Serine Proteases Inhibitors Library (32732 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
Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with C073-4133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C073-4133?
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What is the minimum amount of C073-4133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C073-4133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C073-4133
  • 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 C073-4133 available by request