C073-3981 Screening compound: (1R,2S,5R,7S)-N~2~-cyclohexyl-N~6~-(3,4-dichlorophenyl)-3-(3-morpholinopropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

C073-3981 Screening compound: (1R,2S,5R,7S)-N~2~-cyclohexyl-N~6~-(3,4-dichlorophenyl)-3-(3-morpholinopropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
C073-3981 Screening compound: (1R,2S,5R,7S)-N~2~-cyclohexyl-N~6~-(3,4-dichlorophenyl)-3-(3-morpholinopropyl)-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 C073-3981
(1R,2S,5R,7S)-N~2~-cyclohexyl-N~6~-(3,4-dichlorophenyl)-3-(3-morpholinopropyl)-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

C073-3981

Molecular Formula

C29H36Cl2N4O5 (C29 H36 Cl2 N4 O5)

Compound Name

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

IUPAC name

(5R7S)-N2-cyclohexyl-N6-(34-dichlorophenyl)-3-[3-(morpholin-4-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-26-dicarboxamide

SMILES

O=C(C([C@H]1C(N(CCCN2CCOCC2)C2C(NC3CCCCC3)=O)=O)[C@H]3O[C@@]12C=C3)Nc(cc1)cc(Cl)c1Cl

InChI

InChI=1S/C29H36Cl2N4O5/c30-20-8-7-19(17-21(20)31)33-26(36)23-22-9-10-29(40-22)24(23)28(38)35(12-4-11-34-13-15-39-16-14-34)25(29)27(37)32-18-5-2-1-3-6-18/h7-10,17-18,22-25H,1-6,11-16H2,(H,32,37)(H,33,36)/t22-,23?,24-,25?,29-/m0/s1

InChI Key

LVZUXHVTGWQEOF-JKAWKZIYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

591.53

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

3.701

Distribution Coefficient, logD

2.435

Water Solubility, LogSw

-4.12

Polar Surface Area

83.666

Acid Dissociation Constant (pKa)

6.16

Base Dissociation Constant (pKb)

7.20

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

62.10

C073-3981 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 C073-3981 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C073-3981 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C073-3981
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C073-3981
  • 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 C073-3981 available by request