4556-0891 Screening compound: ethyl 4-{2-[({[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl}methyl)sulfanyl]acetyl}piperazine-1-carboxylate

4556-0891 Screening compound: ethyl 4-{2-[({[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl}methyl)sulfanyl]acetyl}piperazine-1-carboxylate
4556-0891 Screening compound: ethyl 4-{2-[({[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl}methyl)sulfanyl]acetyl}piperazine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4556-0891
ethyl 4-{2-[({[4-(2,4-dimethylphenyl)-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

4556-0891

Molecular Formula

C22H28N4O4S2 (C22 H28 N4 O4 S2)

Compound Name

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

IUPAC name

ethyl 4-{2-[({[4-(24-dimethylphenyl)-13-thiazol-2-yl]carbamoyl}methyl)sulfanyl]acetyl}piperazine-1-carboxylate

SMILES

CCOC(N(CC1)CCN1C(CSCC(Nc1nc(-c2c(C)cc(C)cc2)cs1)=O)=O)=O

InChI

InChI=1S/C22H28N4O4S2/c1-4-30-22(29)26-9-7-25(8-10-26)20(28)14-31-13-19(27)24-21-23-18(12-32-21)17-6-5-15(2)11-16(17)3/h5-6,11-12H,4,7-10,13-14H2,1-3H3,(H,23,24,27)

InChI Key

VNXGAEOBTNXUGO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05036538

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

476.62

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.118

Distribution Coefficient, logD

4.118

Water Solubility, LogSw

-4.05

Polar Surface Area

72.064

Acid Dissociation Constant (pKa)

12.53

Base Dissociation Constant (pKb)

-0.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.50

4556-0891 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 4556-0891 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4556-0891?
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What is the minimum amount of 4556-0891 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4556-0891
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4556-0891
  • 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 4556-0891 available by request