8012-5646 Screening compound: 7-(4-{[(2-bromophenyl)formamido]methanethioyl}piperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

8012-5646 Screening compound: 7-(4-{[(2-bromophenyl)formamido]methanethioyl}piperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
8012-5646 Screening compound: 7-(4-{[(2-bromophenyl)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 8012-5646
7-(4-{[(2-bromophenyl)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

8012-5646

Molecular Formula

C24H22BrFN4O4S (C24 H22 BrFN4 O4 S)

Compound Name

7-(4-{[(2-bromophenyl)formamido]methanethioyl}piperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

IUPAC name

7-(4-{[(2-bromophenyl)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(c(cccc1)c1Br)=O)=S)c2F

InChI

InChI=1S/C24H22BrFN4O4S/c1-2-28-13-16(23(33)34)21(31)15-11-18(26)20(12-19(15)28)29-7-9-30(10-8-29)24(35)27-22(32)14-5-3-4-6-17(14)25/h3-6,11-13H,2,7-10H2,1H3,(H,33,34)(H,27,32,35)

InChI Key

KHDBEWKALZMIDG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03036575

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

561.43

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.002

Distribution Coefficient, logD

-0.184

Water Solubility, LogSw

-2.85

Polar Surface Area

72.003

Acid Dissociation Constant (pKa)

5.22

Base Dissociation Constant (pKb)

5.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

8012-5646 in Drug Discovery

Included in Screening Libraries

Human Phosphatases Annotated Library (206 compounds)

MCL1 Targeted Library (12200 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8012-5646 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5646?
Check Price and Availability of 8012-5646, 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 8012-5646 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5646
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5646
  • 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 8012-5646 available by request