6425-0067 Screening compound: 7-(4-{[4-(benzyloxy)phenyl]carbamothioyl}piperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

6425-0067 Screening compound: 7-(4-{[4-(benzyloxy)phenyl]carbamothioyl}piperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
6425-0067 Screening compound: 7-(4-{[4-(benzyloxy)phenyl]carbamothioyl}piperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6425-0067
7-(4-{[4-(benzyloxy)phenyl]carbamothioyl}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

6425-0067

Molecular Formula

C30H29FN4O4S (C30 H29 FN4 O4 S)

Compound Name

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

IUPAC name

7-(4-{[4-(benzyloxy)phenyl]carbamothioyl}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(cc1)ccc1OCc1ccccc1)=S)c2F

InChI

InChI=1S/C30H29FN4O4S/c1-2-33-18-24(29(37)38)28(36)23-16-25(31)27(17-26(23)33)34-12-14-35(15-13-34)30(40)32-21-8-10-22(11-9-21)39-19-20-6-4-3-5-7-20/h3-11,16-18H,2,12-15,19H2,1H3,(H,32,40)(H,37,38)

InChI Key

JDOVWVGHWHKLIC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03301105

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

560.65

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.744

Distribution Coefficient, logD

1.558

Water Solubility, LogSw

-4.11

Polar Surface Area

65.052

Acid Dissociation Constant (pKa)

5.22

Base Dissociation Constant (pKb)

5.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.30

6425-0067 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 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 6425-0067 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6425-0067?
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What is the minimum amount of 6425-0067 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6425-0067
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6425-0067
  • 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 6425-0067 available by request