8016-7537 Screening compound: 2-(4-{[4-(aminosulfonyl)anilino]carbothioyl}piperazino)-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid

8016-7537 Screening compound: 2-(4-{[4-(aminosulfonyl)anilino]carbothioyl}piperazino)-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid
8016-7537 Screening compound: 2-(4-{[4-(aminosulfonyl)anilino]carbothioyl}piperazino)-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-7537
2-(4-{[4-(aminosulfonyl)anilino]carbothioyl}piperazino)-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-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

8016-7537

Molecular Formula

C21H23N7O5S2 (C21 H23 N7 O5 S2)

Compound Name

2-(4-{[4-(aminosulfonyl)anilino]carbothioyl}piperazino)-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid

IUPAC name

8-ethyl-5-oxo-2-{4-[(4-sulfamoylphenyl)carbamothioyl]piperazin-1-yl}-5H8H-pyrido[23-d]pyrimidine-6-carboxylic acid

SMILES

CCN(C=C1C(O)=O)c(nc(N(CC2)CCN2C(Nc(cc2)ccc2S(N)(=O)=O)=S)nc2)c2C1=O

InChI

InChI=1S/C21H23N7O5S2/c1-2-26-12-16(19(30)31)17(29)15-11-23-20(25-18(15)26)27-7-9-28(10-8-27)21(34)24-13-3-5-14(6-4-13)35(22,32)33/h3-6,11-12H,2,7-10H2,1H3,(H,24,34)(H,30,31)(H2,22,32,33)

InChI Key

NPXZEMYFXLSPDK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05858921

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

517.59

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

-0.325

Distribution Coefficient, logD

-2.461

Water Solubility, LogSw

-2.38

Polar Surface Area

128.032

Acid Dissociation Constant (pKa)

5.27

Base Dissociation Constant (pKb)

6.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.57

8016-7537 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-7537 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-7537?
Check Price and Availability of 8016-7537, 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 8016-7537 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-7537
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-7537
  • 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 8016-7537 available by request