C123-0456 Screening compound: (1R,5R,7S)-3-(2-chlorobenzyl)-N~6~-[3-(ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

C123-0456 Screening compound: (1R,5R,7S)-3-(2-chlorobenzyl)-N~6~-[3-(ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide
C123-0456 Screening compound: (1R,5R,7S)-3-(2-chlorobenzyl)-N~6~-[3-(ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C123-0456
(1R,5R,7S)-3-(2-chlorobenzyl)-N~6~-[3-(ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

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

C123-0456

Molecular Formula

C28H32ClN3O3 (C28 H32 ClN3 O3)

Compound Name

(1R,5R,7S)-3-(2-chlorobenzyl)-N~6~-[3-(ethyl-3-methylanilino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

IUPAC name

(5R7S)-3-[(2-chlorophenyl)methyl]-N-{3-[ethyl(3-methylphenyl)amino]propyl}-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-6-carboxamide

SMILES

CCN(CCCNC(C([C@@H]1C(N(Cc(cccc2)c2Cl)C2)=O)[C@@H]3O[C@@]12C=C3)=O)c1cc(C)ccc1

InChI

InChI=1S/C28H32ClN3O3/c1-3-31(21-10-6-8-19(2)16-21)15-7-14-30-26(33)24-23-12-13-28(35-23)18-32(27(34)25(24)28)17-20-9-4-5-11-22(20)29/h4-6,8-13,16,23-25H,3,7,14-15,17-18H2,1-2H3,(H,30,33)/t23-,24?,25+,28+/m1/s1

InChI Key

YMJWAMOJAQRBMF-UGUJXKDMSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.03

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.303

Distribution Coefficient, logD

4.271

Water Solubility, LogSw

-4.44

Polar Surface Area

51.792

Acid Dissociation Constant (pKa)

13.08

Base Dissociation Constant (pKb)

6.29

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

42.90

C123-0456 in Drug Discovery

Included in Screening Libraries

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

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

References: we are preparing a list of scientific research reports with C123-0456 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C123-0456?
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What is the minimum amount of C123-0456 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C123-0456
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C123-0456
  • 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 C123-0456 available by request