C123-0164 Screening compound: (1R,5R,6S,7S)-N~6~-(4-fluorobenzyl)-4-oxo-3-(2-thienylmethyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

C123-0164 Screening compound: (1R,5R,6S,7S)-N~6~-(4-fluorobenzyl)-4-oxo-3-(2-thienylmethyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide
C123-0164 Screening compound: (1R,5R,6S,7S)-N~6~-(4-fluorobenzyl)-4-oxo-3-(2-thienylmethyl)-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C123-0164
(1R,5R,6S,7S)-N~6~-(4-fluorobenzyl)-4-oxo-3-(2-thienylmethyl)-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

C123-0164

Molecular Formula

C21H19FN2O3S (C21 H19 FN2 O3 S)

Compound Name

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

IUPAC name

(5R6S7S)-N-[(4-fluorophenyl)methyl]-4-oxo-3-[(thiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-6-carboxamide

SMILES

O=C([C@H]([C@@H]1C(N(Cc2cccs2)C2)=O)[C@@H]3O[C@@]12C=C3)NCc(cc1)ccc1F

InChI

InChI=1S/C21H19FN2O3S/c22-14-5-3-13(4-6-14)10-23-19(25)17-16-7-8-21(27-16)12-24(20(26)18(17)21)11-15-2-1-9-28-15/h1-9,16-18H,10-12H2,(H,23,25)/t16-,17+,18+,21+/m1/s1

InChI Key

VTHPLPGBZOZQLE-WKRCXCSHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.46

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

2.129

Distribution Coefficient, logD

2.129

Water Solubility, LogSw

-2.63

Polar Surface Area

49.979

Acid Dissociation Constant (pKa)

10.72

Base Dissociation Constant (pKb)

-3.25

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

33.30

C123-0164 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Serine Proteases Inhibitors Library (32732 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

Mechanism of action:
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with C123-0164 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C123-0164?
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What is the minimum amount of C123-0164 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C123-0164
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C123-0164
  • 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 C123-0164 available by request