C089-0477 Screening compound: methyl 4-(2-{3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl}acetamido)benzoate

C089-0477 Screening compound: methyl 4-(2-{3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl}acetamido)benzoate
C089-0477 Screening compound: methyl 4-(2-{3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C089-0477
methyl 4-(2-{3-[3-(4-benzylpiperidin-1-yl)propyl]-1-(4-chlorophenyl)-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

C089-0477

Molecular Formula

C34H37ClN4O4S (C34 H37 ClN4 O4 S)

Compound Name

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

IUPAC name

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

SMILES

COC(c(cc1)ccc1NC(CC(C(N1c(cc2)ccc2Cl)=O)N(CCCN2CCC(Cc3ccccc3)CC2)C1=S)=O)=O

InChI

InChI=1S/C34H37ClN4O4S/c1-43-33(42)26-8-12-28(13-9-26)36-31(40)23-30-32(41)39(29-14-10-27(35)11-15-29)34(44)38(30)19-5-18-37-20-16-25(17-21-37)22-24-6-3-2-4-7-24/h2-4,6-15,25,30H,5,16-23H2,1H3,(H,36,40)/t30-/m1/s1

InChI Key

PPDMSWCLAWDKFP-SSEXGKCCSA-N

MDL Number (MFCD)

MFCD14718498

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

633.21

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.756

Distribution Coefficient, logD

4.272

Water Solubility, LogSw

-5.99

Polar Surface Area

66.260

Acid Dissociation Constant (pKa)

10.49

Base Dissociation Constant (pKb)

8.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.30

C089-0477 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

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

CORONAVIRUS Library (20774 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Regenerative Medicine Focused Library (23016 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
Targets:
  • GPCR
  • Ion Channels

References: we are preparing a list of scientific research reports with C089-0477 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C089-0477?
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What is the minimum amount of C089-0477 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C089-0477
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C089-0477
  • 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 C089-0477 available by request