C428-0029 Screening compound: (1S,5S,6R,7R)-N~6~-(3-fluorophenyl)-3-(3-morpholinopropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

C428-0029 Screening compound: (1S,5S,6R,7R)-N~6~-(3-fluorophenyl)-3-(3-morpholinopropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide
C428-0029 Screening compound: (1S,5S,6R,7R)-N~6~-(3-fluorophenyl)-3-(3-morpholinopropyl)-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 C428-0029
(1S,5S,6R,7R)-N~6~-(3-fluorophenyl)-3-(3-morpholinopropyl)-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

C428-0029

Molecular Formula

C22H26FN3O4 (C22 H26 FN3 O4)

Compound Name

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

IUPAC name

(5S6R7R)-N-(3-fluorophenyl)-3-[3-(morpholin-4-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-6-carboxamide

SMILES

O=C([C@H]([C@@H]1C(N(CCCN2CCOCC2)C2)=O)[C@@H]3O[C@]12C=C3)Nc1cccc(F)c1

InChI

InChI=1S/C22H26FN3O4/c23-15-3-1-4-16(13-15)24-20(27)18-17-5-6-22(30-17)14-26(21(28)19(18)22)8-2-7-25-9-11-29-12-10-25/h1,3-6,13,17-19H,2,7-12,14H2,(H,24,27)/t17-,18+,19-,22+/m1/s1

InChI Key

CGFKRZDZUVVJJG-MOXWOTFGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.315

Distribution Coefficient, logD

1.050

Water Solubility, LogSw

-2.10

Polar Surface Area

59.508

Acid Dissociation Constant (pKa)

8.77

Base Dissociation Constant (pKb)

7.28

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

54.50

C428-0029 in Drug Discovery

Included in Screening Libraries

Autophagy-Targeted Library (4564 compounds)

Dark Chemical Matter Library (18430 compounds)

Protein-Protein Interaction Library (218420 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

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

References: we are preparing a list of scientific research reports with C428-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C428-0029?
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What is the minimum amount of C428-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C428-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C428-0029
  • 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 C428-0029 available by request