C428-0051 Screening compound: ethyl 2-((1S,5S,7R)-4-oxo-6-{[(2-thienylmethyl)amino]carbonyl}-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl)acetate

C428-0051 Screening compound: ethyl 2-((1S,5S,7R)-4-oxo-6-{[(2-thienylmethyl)amino]carbonyl}-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl)acetate
C428-0051 Screening compound: ethyl 2-((1S,5S,7R)-4-oxo-6-{[(2-thienylmethyl)amino]carbonyl}-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound C428-0051
ethyl 2-((1S,5S,7R)-4-oxo-6-{[(2-thienylmethyl)amino]carbonyl}-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl)acetate

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

C428-0051

Molecular Formula

C18H20N2O5S (C18 H20 N2 O5 S)

Compound Name

ethyl 2-((1S,5S,7R)-4-oxo-6-{[(2-thienylmethyl)amino]carbonyl}-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-3-yl)acetate

IUPAC name

ethyl 2-[(5S7R)-4-oxo-6-{[(thiophen-2-yl)methyl]carbamoyl}-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-en-3-yl]acetate

SMILES

CCOC(CN(C[C@@]1([C@@H]2C3C(NCc4cccs4)=O)O[C@@H]3C=C1)C2=O)=O

InChI

InChI=1S/C18H20N2O5S/c1-2-24-13(21)9-20-10-18-6-5-12(25-18)14(15(18)17(20)23)16(22)19-8-11-4-3-7-26-11/h3-7,12,14-15H,2,8-10H2,1H3,(H,19,22)/t12-,14?,15-,18+/m1/s1

InChI Key

HPMUTBVLALCMHC-GFVFZOQESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

376.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.850

Distribution Coefficient, logD

0.850

Water Solubility, LogSw

-2.26

Polar Surface Area

70.409

Acid Dissociation Constant (pKa)

11.94

Base Dissociation Constant (pKb)

-2.67

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

50.00

C428-0051 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Selective Target Activity Profiling Library (14702 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

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with C428-0051 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C428-0051?
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What is the minimum amount of C428-0051 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C428-0051
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C428-0051
  • 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 C428-0051 available by request