C073-4469 Screening compound: (1R,2S,5R,7S)-3-(sec-butyl)-N~2~-cyclohexyl-4-oxo-N~6~-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide

C073-4469 Screening compound: (1R,2S,5R,7S)-3-(sec-butyl)-N~2~-cyclohexyl-4-oxo-N~6~-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-2,6-dicarboxamide
C073-4469 Screening compound: (1R,2S,5R,7S)-3-(sec-butyl)-N~2~-cyclohexyl-4-oxo-N~6~-(4-phenoxyphenyl)-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 C073-4469
(1R,2S,5R,7S)-3-(sec-butyl)-N~2~-cyclohexyl-4-oxo-N~6~-(4-phenoxyphenyl)-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

C073-4469

Molecular Formula

C32H37N3O5 (C32 H37 N3 O5)

Compound Name

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

IUPAC name

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

SMILES

CCC(C)N(C([C@]1([C@H]2C3C(Nc(cc4)ccc4Oc4ccccc4)=O)O[C@H]3C=C1)C(NC1CCCCC1)=O)C2=O

InChI

InChI=1S/C32H37N3O5/c1-3-20(2)35-28(30(37)34-21-10-6-4-7-11-21)32-19-18-25(40-32)26(27(32)31(35)38)29(36)33-22-14-16-24(17-15-22)39-23-12-8-5-9-13-23/h5,8-9,12-21,25-28H,3-4,6-7,10-11H2,1-2H3,(H,33,36)(H,34,37)/t20?,25-,26?,27-,28?,32-/m0/s1

InChI Key

CQIQKMQQTNABRS-TTXMTOJOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

543.66

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

5.332

Distribution Coefficient, logD

5.330

Water Solubility, LogSw

-5.24

Polar Surface Area

78.121

Acid Dissociation Constant (pKa)

9.69

Base Dissociation Constant (pKb)

0.13

Number of Chiral Centers

6.00

Percent sp3 carbon bonding

46.90

C073-4469 in Drug Discovery

Included in Screening Libraries

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

Cyclic Ugi PPI Library (9586 compounds)

GPCR Targeted Library (31838 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)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with C073-4469 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C073-4469?
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What is the minimum amount of C073-4469 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C073-4469
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C073-4469
  • 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 C073-4469 available by request