8017-7449 Screening compound: 8-ethyl-2-[4-({[3-(methoxycarbonyl)-4-(4-methylphenyl)-2-thienyl]amino}carbothioyl)piperazino]-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid

8017-7449 Screening compound: 8-ethyl-2-[4-({[3-(methoxycarbonyl)-4-(4-methylphenyl)-2-thienyl]amino}carbothioyl)piperazino]-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid
8017-7449 Screening compound: 8-ethyl-2-[4-({[3-(methoxycarbonyl)-4-(4-methylphenyl)-2-thienyl]amino}carbothioyl)piperazino]-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-7449
8-ethyl-2-[4-({[3-(methoxycarbonyl)-4-(4-methylphenyl)-2-thienyl]amino}carbothioyl)piperazino]-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

8017-7449

Molecular Formula

C28H28N6O5S2 (C28 H28 N6 O5 S2)

Compound Name

8-ethyl-2-[4-({[3-(methoxycarbonyl)-4-(4-methylphenyl)-2-thienyl]amino}carbothioyl)piperazino]-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid

IUPAC name

8-ethyl-2-(4-{[3-(methoxycarbonyl)-4-(4-methylphenyl)thiophen-2-yl]carbamothioyl}piperazin-1-yl)-5-oxo-5H8H-pyrido[23-d]pyrimidine-6-carboxylic acid

SMILES

CCN(C=C1C(O)=O)c(nc(N(CC2)CCN2C(Nc2c(C(OC)=O)c(-c3ccc(C)cc3)cs2)=S)nc2)c2C1=O

InChI

InChI=1S/C28H28N6O5S2/c1-4-32-14-19(25(36)37)22(35)18-13-29-27(30-23(18)32)33-9-11-34(12-10-33)28(40)31-24-21(26(38)39-3)20(15-41-24)17-7-5-16(2)6-8-17/h5-8,13-15H,4,9-12H2,1-3H3,(H,31,40)(H,36,37)

InChI Key

DSPGXZSABUUFJR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06617876

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

592.7

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.121

Distribution Coefficient, logD

0.984

Water Solubility, LogSw

-3.33

Polar Surface Area

98.125

Acid Dissociation Constant (pKa)

5.27

Base Dissociation Constant (pKb)

6.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.57

8017-7449 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 8017-7449 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-7449?
Check Price and Availability of 8017-7449, 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 8017-7449 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-7449
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-7449
  • 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 8017-7449 available by request