8012-9188 Screening compound: ethyl 4-{3-[2-(adamantan-1-yl)ethyl]-4-{[(4-methoxyphenyl)carbamoyl]methyl}-5-oxo-2-sulfanylideneimidazolidin-1-yl}benzoate

8012-9188 Screening compound: ethyl 4-{3-[2-(adamantan-1-yl)ethyl]-4-{[(4-methoxyphenyl)carbamoyl]methyl}-5-oxo-2-sulfanylideneimidazolidin-1-yl}benzoate
8012-9188 Screening compound: ethyl 4-{3-[2-(adamantan-1-yl)ethyl]-4-{[(4-methoxyphenyl)carbamoyl]methyl}-5-oxo-2-sulfanylideneimidazolidin-1-yl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-9188
ethyl 4-{3-[2-(adamantan-1-yl)ethyl]-4-{[(4-methoxyphenyl)carbamoyl]methyl}-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

8012-9188

Molecular Formula

C33H39N3O5S (C33 H39 N3 O5 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(c(cc1)ccc1N(C(C(CC(Nc(cc1)ccc1OC)=O)N1CCC2(CC(C3)C4)CC4CC3C2)=O)C1=S)=O

InChI

InChI=1S/C33H39N3O5S/c1-3-41-31(39)24-4-8-26(9-5-24)36-30(38)28(17-29(37)34-25-6-10-27(40-2)11-7-25)35(32(36)42)13-12-33-18-21-14-22(19-33)16-23(15-21)20-33/h4-11,21-23,28H,3,12-20H2,1-2H3,(H,34,37)/t21?,22?,23?,28-,33?/m1/s1

InChI Key

LVPOZCPIQIYTHP-QFCMAYNUSA-N

MDL Number (MFCD)

MFCD03307847

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

589.76

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.196

Distribution Coefficient, logD

6.196

Water Solubility, LogSw

-5.54

Polar Surface Area

69.706

Acid Dissociation Constant (pKa)

11.86

Base Dissociation Constant (pKb)

2.10

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

51.50

8012-9188 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • Epigenetic
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8012-9188 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-9188?
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What is the minimum amount of 8012-9188 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-9188
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-9188
  • 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 8012-9188 available by request