C089-0502 Screening compound: methyl 4-(2-{3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl}acetamido)benzoate

C089-0502 Screening compound: methyl 4-(2-{3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl}acetamido)benzoate
C089-0502 Screening compound: methyl 4-(2-{3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C089-0502
methyl 4-(2-{3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl}acetamido)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

C089-0502

Molecular Formula

C35H41N5O5S (C35 H41 N5 O5 S)

Compound Name

methyl 4-(2-{3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl}acetamido)benzoate

IUPAC name

methyl 4-(2-{3-[3-(4-benzylpiperazin-1-yl)propyl]-1-(4-ethoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl}acetamido)benzoate

SMILES

CCOc(cc1)ccc1N(C(C(CC(Nc(cc1)ccc1C(OC)=O)=O)N1CCCN2CCN(Cc3ccccc3)CC2)=O)C1=S

InChI

InChI=1S/C35H41N5O5S/c1-3-45-30-16-14-29(15-17-30)40-33(42)31(24-32(41)36-28-12-10-27(11-13-28)34(43)44-2)39(35(40)46)19-7-18-37-20-22-38(23-21-37)25-26-8-5-4-6-9-26/h4-6,8-17,31H,3,7,18-25H2,1-2H3,(H,36,41)/t31-/m1/s1

InChI Key

URHCWROENAHTPT-WJOKGBTCSA-N

MDL Number (MFCD)

MFCD14718520

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

643.81

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.804

Distribution Coefficient, logD

3.434

Water Solubility, LogSw

-3.97

Polar Surface Area

77.196

Acid Dissociation Constant (pKa)

10.49

Base Dissociation Constant (pKb)

7.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.10

C089-0502 in Drug Discovery

Included in Screening Libraries

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

Regenerative Medicine Focused Library (23016 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with C089-0502 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C089-0502?
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What is the minimum amount of C089-0502 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C089-0502
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C089-0502
  • 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 C089-0502 available by request