4027-0027 Screening compound: 2-{[5-(4-aminophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)acetamide

4027-0027 Screening compound: 2-{[5-(4-aminophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)acetamide
4027-0027 Screening compound: 2-{[5-(4-aminophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4027-0027
2-{[5-(4-aminophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)acetamide

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

4027-0027

Molecular Formula

C26H21ClN6O2S3 (C26 H21 ClN6 O2 S3)

Compound Name

2-{[5-(4-aminophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)acetamide

IUPAC name

2-{[5-(4-aminophenyl)-4-methyl-4H-124-triazol-3-yl]sulfanyl}-N-(2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-13-benzothiazol-6-yl)acetamide

SMILES

Cn1c(SCC(Nc(cc2)cc3c2nc(SCC(c(cc2)ccc2Cl)=O)s3)=O)nnc1-c(cc1)ccc1N

InChI

InChI=1S/C26H21ClN6O2S3/c1-33-24(16-4-8-18(28)9-5-16)31-32-25(33)36-14-23(35)29-19-10-11-20-22(12-19)38-26(30-20)37-13-21(34)15-2-6-17(27)7-3-15/h2-12H,13-14,28H2,1H3,(H,29,35)

InChI Key

ZHTRHPAXSGECDV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02761175

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

581.14

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.963

Distribution Coefficient, logD

4.962

Water Solubility, LogSw

-5.10

Polar Surface Area

91.063

Acid Dissociation Constant (pKa)

11.85

Base Dissociation Constant (pKb)

3.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.50

4027-0027 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-Inflammatory Library (24602 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with 4027-0027 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4027-0027?
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What is the minimum amount of 4027-0027 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4027-0027
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4027-0027
  • 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 4027-0027 available by request