C428-0001 Screening compound: (1R,5R,6S,7S)-3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid
Chemical Structure Depiction of ChemDiv screening compound C428-0001
(1R,5R,6S,7S)-3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid
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
C428-0001
Molecular Formula
C13H15NO6 (C13 H15 NO6)
Compound Name
(1R,5R,6S,7S)-3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid
IUPAC name
(5R6S7S)-3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-6-carboxylic acid
SMILES
CCOC(CN(C[C@@]1([C@@H]2[C@H]3C(O)=O)O[C@@H]3C=C1)C2=O)=O
InChI Key
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
281.27
Hydrogen Bond Acceptors Count
9.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
5.00
Number of Nitrogen and Oxygen Atoms
7
Partition Coefficient, logP
-0.158
Distribution Coefficient, logD
-2.379
Water Solubility, LogSw
-0.28
Polar Surface Area
73.386
Acid Dissociation Constant (pKa)
5.18
Base Dissociation Constant (pKb)
-5.69
Number of Chiral Centers
4.00
Percent sp3 carbon bonding
61.50
C428-0001 in Drug Discovery
Included in Screening Libraries
3D-Diversity Natural-Product-Like Library (18102 compounds)
Dark Chemical Matter Library (18430 compounds)
Protein-Protein Interaction Library (218420 compounds)
Spiro Library (21655 compounds)
Akt-Targeted Library (14764 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)
Included in 1.7M Stock Database
- 3D
- Pool
- Cyclic compounds
- Cyclic compounds
- PPI modulators
- PPI modulators
- Digestive system
- Respiratory tract
- Male
- Female
- Hemic and lymphatic
- Skin
- Kinases
References: we are preparing a list of scientific research reports with C428-0001 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)