E599-0417 Screening compound: 1-butyl-3-(2,5-dimethylbenzenesulfonyl)-6-fluoro-7-(4-methylpiperidin-1-yl)-1,4-dihydroquinolin-4-one

E599-0417 Screening compound: 1-butyl-3-(2,5-dimethylbenzenesulfonyl)-6-fluoro-7-(4-methylpiperidin-1-yl)-1,4-dihydroquinolin-4-one
E599-0417 Screening compound: 1-butyl-3-(2,5-dimethylbenzenesulfonyl)-6-fluoro-7-(4-methylpiperidin-1-yl)-1,4-dihydroquinolin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound E599-0417
1-butyl-3-(2,5-dimethylbenzenesulfonyl)-6-fluoro-7-(4-methylpiperidin-1-yl)-1,4-dihydroquinolin-4-one

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

E599-0417

Molecular Formula

C27H33FN2O3S (C27 H33 FN2 O3 S)

Compound Name

1-butyl-3-(2,5-dimethylbenzenesulfonyl)-6-fluoro-7-(4-methylpiperidin-1-yl)-1,4-dihydroquinolin-4-one

IUPAC name

1-butyl-3-(25-dimethylbenzenesulfonyl)-6-fluoro-7-(4-methylpiperidin-1-yl)-14-dihydroquinolin-4-one

SMILES

CCCCN(C=C1S(c2c(C)ccc(C)c2)(=O)=O)c(cc(c(F)c2)N3CCC(C)CC3)c2C1=O

InChI

InChI=1S/C27H33FN2O3S/c1-5-6-11-30-17-26(34(32,33)25-14-19(3)7-8-20(25)4)27(31)21-15-22(28)24(16-23(21)30)29-12-9-18(2)10-13-29/h7-8,14-18H,5-6,9-13H2,1-4H3

InChI Key

XJVHVSHLQXQTPT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14902898

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484.64

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.675

Distribution Coefficient, logD

5.675

Water Solubility, LogSw

-5.42

Polar Surface Area

48.465

Acid Dissociation Constant (pKa)

25.52

Base Dissociation Constant (pKb)

6.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.40

E599-0417 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with E599-0417 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E599-0417?
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What is the minimum amount of E599-0417 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E599-0417
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E599-0417
  • 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 E599-0417 available by request