C123-0445 Screening compound: (1R,5R,7S)-N~6~-benzyl-3-(2-chlorobenzyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

C123-0445 Screening compound: (1R,5R,7S)-N~6~-benzyl-3-(2-chlorobenzyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide
C123-0445 Screening compound: (1R,5R,7S)-N~6~-benzyl-3-(2-chlorobenzyl)-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 C123-0445
(1R,5R,7S)-N~6~-benzyl-3-(2-chlorobenzyl)-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

C123-0445

Molecular Formula

C23H21ClN2O3 (C23 H21 ClN2 O3)

Compound Name

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

IUPAC name

(5R7S)-N-benzyl-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)NCc1ccccc1

InChI

InChI=1S/C23H21ClN2O3/c24-17-9-5-4-8-16(17)13-26-14-23-11-10-18(29-23)19(20(23)22(26)28)21(27)25-12-15-6-2-1-3-7-15/h1-11,18-20H,12-14H2,(H,25,27)/t18-,19?,20+,23+/m1/s1

InChI Key

IBNARBYQXCFRTM-FWMMVFFBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.88

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.915

Distribution Coefficient, logD

2.915

Water Solubility, LogSw

-3.55

Polar Surface Area

48.961

Acid Dissociation Constant (pKa)

11.14

Base Dissociation Constant (pKb)

-2.85

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

30.40

C123-0445 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Autophagy-Targeted Library (4564 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)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C123-0445 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C123-0445?
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What is the minimum amount of C123-0445 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C123-0445
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C123-0445
  • 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 C123-0445 available by request