C123-0420 Screening compound: (1S,5S,7R)-3-(2-chlorobenzyl)-N~6~-(4-chlorophenethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

C123-0420 Screening compound: (1S,5S,7R)-3-(2-chlorobenzyl)-N~6~-(4-chlorophenethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide
C123-0420 Screening compound: (1S,5S,7R)-3-(2-chlorobenzyl)-N~6~-(4-chlorophenethyl)-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 C123-0420
(1S,5S,7R)-3-(2-chlorobenzyl)-N~6~-(4-chlorophenethyl)-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

C123-0420

Molecular Formula

C24H22Cl2N2O3 (C24 H22 Cl2 N2 O3)

Compound Name

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

IUPAC name

(5S7R)-N-[2-(4-chlorophenyl)ethyl]-3-[(2-chlorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-6-carboxamide

SMILES

O=C(C([C@@H]1C(N(Cc(cccc2)c2Cl)C2)=O)[C@@H]3O[C@@]12C=C3)NCCc(cc1)ccc1Cl

InChI

InChI=1S/C24H22Cl2N2O3/c25-17-7-5-15(6-8-17)10-12-27-22(29)20-19-9-11-24(31-19)14-28(23(30)21(20)24)13-16-3-1-2-4-18(16)26/h1-9,11,19-21H,10,12-14H2,(H,27,29)/t19-,20?,21+,24+/m1/s1

InChI Key

DMHWEQYUJFDCEW-CRURIXEJSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.36

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.683

Distribution Coefficient, logD

3.683

Water Solubility, LogSw

-4.13

Polar Surface Area

48.802

Acid Dissociation Constant (pKa)

12.51

Base Dissociation Constant (pKb)

-1.06

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

33.33

C123-0420 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C123-0420 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C123-0420?
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What is the minimum amount of C123-0420 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C123-0420
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C123-0420
  • 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 C123-0420 available by request