8013-2036 Screening compound: 7-{4-[(4-acetylphenyl)carbamothioyl]piperazin-1-yl}-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

8013-2036 Screening compound: 7-{4-[(4-acetylphenyl)carbamothioyl]piperazin-1-yl}-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
8013-2036 Screening compound: 7-{4-[(4-acetylphenyl)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 8013-2036
7-{4-[(4-acetylphenyl)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

8013-2036

Molecular Formula

C25H25FN4O4S (C25 H25 FN4 O4 S)

Compound Name

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

IUPAC name

7-{4-[(4-acetylphenyl)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)ccc1C(C)=O)=S)c2F

InChI

InChI=1S/C25H25FN4O4S/c1-3-28-14-19(24(33)34)23(32)18-12-20(26)22(13-21(18)28)29-8-10-30(11-9-29)25(35)27-17-6-4-16(5-7-17)15(2)31/h4-7,12-14H,3,8-11H2,1-2H3,(H,27,35)(H,33,34)

InChI Key

FCDRVJRAQXXOLC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03763664

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.56

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

1.872

Distribution Coefficient, logD

-0.315

Water Solubility, LogSw

-2.77

Polar Surface Area

71.651

Acid Dissociation Constant (pKa)

5.22

Base Dissociation Constant (pKb)

5.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.00

8013-2036 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

New Agro Library (44492 compounds)

Opportunistic Pathogens of Immunocompromised Hosts Annotated Library (1773 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 8013-2036 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2036?
Check Price and Availability of 8013-2036, 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 8013-2036 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2036
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2036
  • 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 8013-2036 available by request