C073-4639 Screening compound: (1R,2S,5R,7S)-N~6~-(3-chloro-4-methylphenyl)-N~2~-cyclohexyl-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

C073-4639 Screening compound: (1R,2S,5R,7S)-N~6~-(3-chloro-4-methylphenyl)-N~2~-cyclohexyl-3-(4-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
C073-4639 Screening compound: (1R,2S,5R,7S)-N~6~-(3-chloro-4-methylphenyl)-N~2~-cyclohexyl-3-(4-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 C073-4639
(1R,2S,5R,7S)-N~6~-(3-chloro-4-methylphenyl)-N~2~-cyclohexyl-3-(4-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

C073-4639

Molecular Formula

C30H38ClN3O4 (C30 H38 ClN3 O4)

Compound Name

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

IUPAC name

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

SMILES

CC(CC1)CCC1N(C([C@]1([C@H]2C3C(Nc4cc(Cl)c(C)cc4)=O)O[C@H]3C=C1)C(NC1CCCCC1)=O)C2=O

InChI

InChI=1S/C30H38ClN3O4/c1-17-8-12-21(13-9-17)34-26(28(36)32-19-6-4-3-5-7-19)30-15-14-23(38-30)24(25(30)29(34)37)27(35)33-20-11-10-18(2)22(31)16-20/h10-11,14-17,19,21,23-26H,3-9,12-13H2,1-2H3,(H,32,36)(H,33,35)/t17?,21?,23-,24?,25-,26?,30-/m0/s1

InChI Key

FRRPAISBOSTLRB-RNRLWFFLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

540.1

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.203

Distribution Coefficient, logD

6.067

Water Solubility, LogSw

-6.13

Polar Surface Area

71.019

Acid Dissociation Constant (pKa)

7.83

Base Dissociation Constant (pKb)

1.30

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

63.30

C073-4639 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 C073-4639 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C073-4639 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C073-4639
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C073-4639
  • 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 C073-4639 available by request