8017-2547 Screening compound: 2-{[4-cyano-3-({2-[4-(diethylamino)anilino]-2-oxoethyl}sulfanyl)-5-isothiazolyl]sulfanyl}-N~1~-[4-(diethylamino)phenyl]acetamide

8017-2547 Screening compound: 2-{[4-cyano-3-({2-[4-(diethylamino)anilino]-2-oxoethyl}sulfanyl)-5-isothiazolyl]sulfanyl}-N~1~-[4-(diethylamino)phenyl]acetamide
8017-2547 Screening compound: 2-{[4-cyano-3-({2-[4-(diethylamino)anilino]-2-oxoethyl}sulfanyl)-5-isothiazolyl]sulfanyl}-N~1~-[4-(diethylamino)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-2547
2-{[4-cyano-3-({2-[4-(diethylamino)anilino]-2-oxoethyl}sulfanyl)-5-isothiazolyl]sulfanyl}-N~1~-[4-(diethylamino)phenyl]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

8017-2547

Molecular Formula

C28H34N6O2S3 (C28 H34 N6 O2 S3)

Compound Name

2-{[4-cyano-3-({2-[4-(diethylamino)anilino]-2-oxoethyl}sulfanyl)-5-isothiazolyl]sulfanyl}-N~1~-[4-(diethylamino)phenyl]acetamide

IUPAC name

2-({4-cyano-5-[({[4-(diethylamino)phenyl]carbamoyl}methyl)sulfanyl]-12-thiazol-3-yl}sulfanyl)-N-[4-(diethylamino)phenyl]acetamide

SMILES

CCN(CC)c(cc1)ccc1NC(CSc1nsc(SCC(Nc(cc2)ccc2N(CC)CC)=O)c1C#N)=O

InChI

InChI=1S/C28H34N6O2S3/c1-5-33(6-2)22-13-9-20(10-14-22)30-25(35)18-37-27-24(17-29)28(39-32-27)38-19-26(36)31-21-11-15-23(16-12-21)34(7-3)8-4/h9-16H,5-8,18-19H2,1-4H3,(H,30,35)(H,31,36)

InChI Key

ZGSRUIQRODUPTF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06015340

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

582.82

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

17.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.003

Distribution Coefficient, logD

5.810

Water Solubility, LogSw

-5.56

Polar Surface Area

79.146

Acid Dissociation Constant (pKa)

12.54

Base Dissociation Constant (pKb)

7.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.71

8017-2547 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8017-2547 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-2547?
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What is the minimum amount of 8017-2547 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-2547
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-2547
  • 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 8017-2547 available by request