6425-0081 Screening compound: 7-[4-({[3-(benzyloxy)phenyl]formamido}methanethioyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

6425-0081 Screening compound: 7-[4-({[3-(benzyloxy)phenyl]formamido}methanethioyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
6425-0081 Screening compound: 7-[4-({[3-(benzyloxy)phenyl]formamido}methanethioyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6425-0081
7-[4-({[3-(benzyloxy)phenyl]formamido}methanethioyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-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

6425-0081

Molecular Formula

C31H29FN4O5S (C31 H29 FN4 O5 S)

Compound Name

7-[4-({[3-(benzyloxy)phenyl]formamido}methanethioyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

IUPAC name

7-[4-({[3-(benzyloxy)phenyl]formamido}methanethioyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-14-dihydroquinoline-3-carboxylic acid

SMILES

CCN(C=C(C(O)=O)C(c1c2)=O)c1cc(N(CC1)CCN1C(NC(c1cc(OCc3ccccc3)ccc1)=O)=S)c2F

InChI

InChI=1S/C31H29FN4O5S/c1-2-34-18-24(30(39)40)28(37)23-16-25(32)27(17-26(23)34)35-11-13-36(14-12-35)31(42)33-29(38)21-9-6-10-22(15-21)41-19-20-7-4-3-5-8-20/h3-10,15-18H,2,11-14,19H2,1H3,(H,39,40)(H,33,38,42)

InChI Key

CTFKAGQKZGNDNV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03297384

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

588.66

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.188

Distribution Coefficient, logD

1.002

Water Solubility, LogSw

-3.73

Polar Surface Area

79.231

Acid Dissociation Constant (pKa)

5.22

Base Dissociation Constant (pKb)

5.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.60

6425-0081 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with 6425-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6425-0081?
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What is the minimum amount of 6425-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6425-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6425-0081
  • 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 6425-0081 available by request