8016-5014 Screening compound: 3-(5-chloro-2,4-dimethoxyphenyl)-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 8016-5014
3-(5-chloro-2,4-dimethoxyphenyl)-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
8016-5014
Molecular Formula
C17H16ClNO6 (C17 H16 ClNO6)
Compound Name
3-(5-chloro-2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid
IUPAC name
3-(5-chloro-24-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-6-carboxylic acid
SMILES
COc(c(N(CC1(C2C3C(O)=O)OC3C=C1)C2=O)c1)cc(OC)c1Cl
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
365.77
Hydrogen Bond Acceptors Count
8.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
4.00
Number of Nitrogen and Oxygen Atoms
7
Partition Coefficient, logP
2.040
Distribution Coefficient, logD
-0.182
Water Solubility, LogSw
-2.52
Polar Surface Area
67.470
Acid Dissociation Constant (pKa)
5.18
Base Dissociation Constant (pKb)
-3.76
Number of Chiral Centers
4.00
Percent sp3 carbon bonding
41.18
8016-5014 in Drug Discovery
Included in Screening Libraries
Antiviral Annotated Library (21441 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
CNS Annotated Library (688 compounds)
Human GPCR Annotated Library (5539 compounds)
MCE-18 Trends in Medicinal Chemistry (51288 compounds)
Included in 1.7M Stock Database
References: we are preparing a list of scientific research reports with 8016-5014 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)