E599-0578 Screening compound: 1-benzyl-6-fluoro-3-(3-methylbenzenesulfonyl)-7-(3-methylpiperidin-1-yl)-1,4-dihydroquinolin-4-one

E599-0578 Screening compound: 1-benzyl-6-fluoro-3-(3-methylbenzenesulfonyl)-7-(3-methylpiperidin-1-yl)-1,4-dihydroquinolin-4-one
E599-0578 Screening compound: 1-benzyl-6-fluoro-3-(3-methylbenzenesulfonyl)-7-(3-methylpiperidin-1-yl)-1,4-dihydroquinolin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound E599-0578
1-benzyl-6-fluoro-3-(3-methylbenzenesulfonyl)-7-(3-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

E599-0578

Molecular Formula

C29H29FN2O3S (C29 H29 FN2 O3 S)

Compound Name

1-benzyl-6-fluoro-3-(3-methylbenzenesulfonyl)-7-(3-methylpiperidin-1-yl)-1,4-dihydroquinolin-4-one

IUPAC name

1-benzyl-6-fluoro-3-(3-methylbenzenesulfonyl)-7-(3-methylpiperidin-1-yl)-14-dihydroquinolin-4-one

SMILES

CC(CCC1)CN1c(c(F)c1)cc(N(Cc2ccccc2)C=C2S(c3cc(C)ccc3)(=O)=O)c1C2=O

InChI

InChI=1S/C29H29FN2O3S/c1-20-8-6-12-23(14-20)36(34,35)28-19-32(18-22-10-4-3-5-11-22)26-16-27(25(30)15-24(26)29(28)33)31-13-7-9-21(2)17-31/h3-6,8,10-12,14-16,19,21H,7,9,13,17-18H2,1-2H3/t21-/m0/s1

InChI Key

MQRSCAQFGDFVAF-NRFANRHFSA-N

MDL Number (MFCD)

MFCD14902952

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

504.63

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.160

Distribution Coefficient, logD

5.160

Water Solubility, LogSw

-5.01

Polar Surface Area

48.148

Acid Dissociation Constant (pKa)

25.20

Base Dissociation Constant (pKb)

1.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.60

E599-0578 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 E599-0578 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E599-0578?
Check Price and Availability of E599-0578, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of E599-0578 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E599-0578
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E599-0578
  • 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 E599-0578 available by request