4556-1045 Screening compound: ethyl 4-{2-[({[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]carbamoyl}methyl)sulfanyl]acetyl}piperazine-1-carboxylate

4556-1045 Screening compound: ethyl 4-{2-[({[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]carbamoyl}methyl)sulfanyl]acetyl}piperazine-1-carboxylate
4556-1045 Screening compound: ethyl 4-{2-[({[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]carbamoyl}methyl)sulfanyl]acetyl}piperazine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4556-1045
ethyl 4-{2-[({[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]carbamoyl}methyl)sulfanyl]acetyl}piperazine-1-carboxylate

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

4556-1045

Molecular Formula

C23H24N4O6S2 (C23 H24 N4 O6 S2)

Compound Name

ethyl 4-{2-[({[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]carbamoyl}methyl)sulfanyl]acetyl}piperazine-1-carboxylate

IUPAC name

ethyl 4-{2-[({[4-(2-oxo-2H-chromen-3-yl)-13-thiazol-2-yl]carbamoyl}methyl)sulfanyl]acetyl}piperazine-1-carboxylate

SMILES

CCOC(N(CC1)CCN1C(CSCC(Nc1nc(C2=Cc(cccc3)c3OC2=O)cs1)=O)=O)=O

InChI

InChI=1S/C23H24N4O6S2/c1-2-32-23(31)27-9-7-26(8-10-27)20(29)14-34-13-19(28)25-22-24-17(12-35-22)16-11-15-5-3-4-6-18(15)33-21(16)30/h3-6,11-12H,2,7-10,13-14H2,1H3,(H,24,25,28)

InChI Key

LULJMFPKQUDDTH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04454656

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

516.6

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.917

Distribution Coefficient, logD

2.911

Water Solubility, LogSw

-3.47

Polar Surface Area

92.985

Acid Dissociation Constant (pKa)

9.31

Base Dissociation Constant (pKb)

-1.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

4556-1045 in Drug Discovery

Included in Screening Libraries

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

PI3K-Targeted Library (17255 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4556-1045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4556-1045?
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What is the minimum amount of 4556-1045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4556-1045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4556-1045
  • 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 4556-1045 available by request