C258-0589 Screening compound: 3-(4-ethoxyphenyl)-1-[2-oxo-2-(4-phenylpiperazino)ethyl]-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione

C258-0589 Screening compound: 3-(4-ethoxyphenyl)-1-[2-oxo-2-(4-phenylpiperazino)ethyl]-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione
C258-0589 Screening compound: 3-(4-ethoxyphenyl)-1-[2-oxo-2-(4-phenylpiperazino)ethyl]-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C258-0589
3-(4-ethoxyphenyl)-1-[2-oxo-2-(4-phenylpiperazino)ethyl]-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione

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

C258-0589

Molecular Formula

C31H34N4O4S (C31 H34 N4 O4 S)

Compound Name

3-(4-ethoxyphenyl)-1-[2-oxo-2-(4-phenylpiperazino)ethyl]-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione

IUPAC name

4-(4-ethoxyphenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-8-thia-46-diazatricyclo[7.5.0.0^{27}]tetradeca-1(9)2(7)-diene-35-dione

SMILES

CCOc(cc1)ccc1N(C(c1c(N2CC(N(CC3)CCN3c3ccccc3)=O)sc3c1CCCCC3)=O)C2=O

InChI

InChI=1S/C31H34N4O4S/c1-2-39-24-15-13-23(14-16-24)35-29(37)28-25-11-7-4-8-12-26(25)40-30(28)34(31(35)38)21-27(36)33-19-17-32(18-20-33)22-9-5-3-6-10-22/h3,5-6,9-10,13-16H,2,4,7-8,11-12,17-21H2,1H3

InChI Key

XJILPHNQWBTZQD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04444808

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

558.7

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.891

Distribution Coefficient, logD

4.891

Water Solubility, LogSw

-4.53

Polar Surface Area

58.135

Acid Dissociation Constant (pKa)

22.51

Base Dissociation Constant (pKb)

3.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.70

C258-0589 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C258-0589 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C258-0589?
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What is the minimum amount of C258-0589 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C258-0589
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C258-0589
  • 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 C258-0589 available by request