C123-0621 Screening compound: (1R,5R,7S)-N~6~-(2-chlorobenzyl)-3-(3,4-dimethoxyphenethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

C123-0621 Screening compound: (1R,5R,7S)-N~6~-(2-chlorobenzyl)-3-(3,4-dimethoxyphenethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide
C123-0621 Screening compound: (1R,5R,7S)-N~6~-(2-chlorobenzyl)-3-(3,4-dimethoxyphenethyl)-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 C123-0621
(1R,5R,7S)-N~6~-(2-chlorobenzyl)-3-(3,4-dimethoxyphenethyl)-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

C123-0621

Molecular Formula

C26H27ClN2O5 (C26 H27 ClN2 O5)

Compound Name

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

IUPAC name

(5R7S)-N-[(2-chlorophenyl)methyl]-3-[2-(34-dimethoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-6-carboxamide

SMILES

COc(ccc(CCN(C[C@@]1([C@@H]2C3C(NCc(cccc4)c4Cl)=O)O[C@@H]3C=C1)C2=O)c1)c1OC

InChI

InChI=1S/C26H27ClN2O5/c1-32-19-8-7-16(13-21(19)33-2)10-12-29-15-26-11-9-20(34-26)22(23(26)25(29)31)24(30)28-14-17-5-3-4-6-18(17)27/h3-9,11,13,20,22-23H,10,12,14-15H2,1-2H3,(H,28,30)/t20-,22?,23-,26+/m1/s1

InChI Key

BQPRUULXSANZIM-KWPLALLVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

482.96

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.726

Distribution Coefficient, logD

2.726

Water Solubility, LogSw

-3.52

Polar Surface Area

64.200

Acid Dissociation Constant (pKa)

11.14

Base Dissociation Constant (pKb)

-3.40

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

38.50

C123-0621 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with C123-0621 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C123-0621?
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What is the minimum amount of C123-0621 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C123-0621
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C123-0621
  • 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 C123-0621 available by request