C089-0451 Screening compound: ethyl 4-(4-{[(4-methoxyphenyl)carbamoyl]methyl}-3-{3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl}-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate

C089-0451 Screening compound: ethyl 4-(4-{[(4-methoxyphenyl)carbamoyl]methyl}-3-{3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl}-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate
C089-0451 Screening compound: ethyl 4-(4-{[(4-methoxyphenyl)carbamoyl]methyl}-3-{3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl}-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C089-0451
ethyl 4-(4-{[(4-methoxyphenyl)carbamoyl]methyl}-3-{3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl}-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate

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

C089-0451

Molecular Formula

C35H41N5O6S (C35 H41 N5 O6 S)

Compound Name

ethyl 4-(4-{[(4-methoxyphenyl)carbamoyl]methyl}-3-{3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl}-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate

IUPAC name

ethyl 4-(4-{[(4-methoxyphenyl)carbamoyl]methyl}-3-{3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl}-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate

SMILES

CCOC(c(cc1)ccc1N(C(C(CC(Nc(cc1)ccc1OC)=O)N1CCCN(CC2)CCN2c(cc2)ccc2OC)=O)C1=S)=O

InChI

InChI=1S/C35H41N5O6S/c1-4-46-34(43)25-6-10-28(11-7-25)40-33(42)31(24-32(41)36-26-8-14-29(44-2)15-9-26)39(35(40)47)19-5-18-37-20-22-38(23-21-37)27-12-16-30(45-3)17-13-27/h6-17,31H,4-5,18-24H2,1-3H3,(H,36,41)/t31-/m1/s1

InChI Key

PUVQHTRFMXCNQQ-WJOKGBTCSA-N

MDL Number (MFCD)

MFCD14718473

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

659.81

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

4.351

Distribution Coefficient, logD

4.124

Water Solubility, LogSw

-3.98

Polar Surface Area

84.460

Acid Dissociation Constant (pKa)

11.86

Base Dissociation Constant (pKb)

7.24

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.10

C089-0451 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C089-0451 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C089-0451?
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What is the minimum amount of C089-0451 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C089-0451
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C089-0451
  • 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 C089-0451 available by request