8017-1952 Screening compound: ethyl 1-(4-{[(3,4-dimethoxyphenethyl)amino]carbonyl}phenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxylate
Chemical Structure Depiction of ChemDiv screening compound 8017-1952
ethyl 1-(4-{[(3,4-dimethoxyphenethyl)amino]carbonyl}phenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxylate
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
8017-1952
Molecular Formula
C29H30N2O7 (C29 H30 N2 O7)
Compound Name
ethyl 1-(4-{[(3,4-dimethoxyphenethyl)amino]carbonyl}phenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxylate
IUPAC name
ethyl 1-(4-{[2-(34-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-25-dioxo-125678-hexahydroquinoline-3-carboxylate
SMILES
CCOC(C1=CC(C(CCC2)=O)=C2N(c(cc2)ccc2C(NCCc(cc2)cc(OC)c2OC)=O)C1=O)=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
518.57
Hydrogen Bond Acceptors Count
11.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
11.00
Number of Nitrogen and Oxygen Atoms
9
Partition Coefficient, logP
1.993
Distribution Coefficient, logD
1.993
Water Solubility, LogSw
-2.59
Polar Surface Area
88.849
Acid Dissociation Constant (pKa)
12.87
Base Dissociation Constant (pKb)
-2.10
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
31.03
8017-1952 in Drug Discovery
Included in Screening Libraries
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)
Included in 1.7M Stock Database
- Cancer
- Nervous system
- Male
- Female
- Hemic and lymphatic
- Skin
- Endocrine
- Phosphatases
References: we are preparing a list of scientific research reports with 8017-1952 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)