C123-0442 Screening compound: (1R,5R,7S)-3-(2-chlorobenzyl)-N~6~-(3-isopropoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

C123-0442 Screening compound: (1R,5R,7S)-3-(2-chlorobenzyl)-N~6~-(3-isopropoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide
C123-0442 Screening compound: (1R,5R,7S)-3-(2-chlorobenzyl)-N~6~-(3-isopropoxypropyl)-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 C123-0442
(1R,5R,7S)-3-(2-chlorobenzyl)-N~6~-(3-isopropoxypropyl)-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

C123-0442

Molecular Formula

C22H27ClN2O4 (C22 H27 ClN2 O4)

Compound Name

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

IUPAC name

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

SMILES

CC(C)OCCCNC(C([C@@H]1C(N(Cc(cccc2)c2Cl)C2)=O)[C@@H]3O[C@@]12C=C3)=O

InChI

InChI=1S/C22H27ClN2O4/c1-14(2)28-11-5-10-24-20(26)18-17-8-9-22(29-17)13-25(21(27)19(18)22)12-15-6-3-4-7-16(15)23/h3-4,6-9,14,17-19H,5,10-13H2,1-2H3,(H,24,26)/t17-,18?,19+,22+/m1/s1

InChI Key

MDZSLKZYWBEWJV-JTOBOTFSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.92

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.321

Distribution Coefficient, logD

2.321

Water Solubility, LogSw

-3.10

Polar Surface Area

56.275

Acid Dissociation Constant (pKa)

13.38

Base Dissociation Constant (pKb)

-0.34

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

54.50

C123-0442 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)

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

References: we are preparing a list of scientific research reports with C123-0442 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C123-0442?
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What is the minimum amount of C123-0442 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C123-0442
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C123-0442
  • 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 C123-0442 available by request