C089-0455 Screening compound: ethyl 4-(4-{[(4-fluorophenyl)carbamoyl]methyl}-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate

C089-0455 Screening compound: ethyl 4-(4-{[(4-fluorophenyl)carbamoyl]methyl}-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate
C089-0455 Screening compound: ethyl 4-(4-{[(4-fluorophenyl)carbamoyl]methyl}-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C089-0455
ethyl 4-(4-{[(4-fluorophenyl)carbamoyl]methyl}-3-[3-(4-methylpiperazin-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

C089-0455

Molecular Formula

C28H34FN5O4S (C28 H34 FN5 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(c(cc1)ccc1N(C(C(CC(Nc(cc1)ccc1F)=O)N1CCCN2CCN(C)CC2)=O)C1=S)=O

InChI

InChI=1S/C28H34FN5O4S/c1-3-38-27(37)20-5-11-23(12-6-20)34-26(36)24(19-25(35)30-22-9-7-21(29)8-10-22)33(28(34)39)14-4-13-32-17-15-31(2)16-18-32/h5-12,24H,3-4,13-19H2,1-2H3,(H,30,35)/t24-/m1/s1

InChI Key

VDQYGWLGFDIYSQ-XMMPIXPASA-N

MDL Number (MFCD)

MFCD14718477

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

555.67

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.476

Distribution Coefficient, logD

1.661

Water Solubility, LogSw

-2.86

Polar Surface Area

69.588

Acid Dissociation Constant (pKa)

10.39

Base Dissociation Constant (pKb)

8.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

C089-0455 in Drug Discovery

Included in Screening Libraries

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

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 C089-0455 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C089-0455?
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What is the minimum amount of C089-0455 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C089-0455
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C089-0455
  • 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 C089-0455 available by request