8009-3892 Screening compound: N-(2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2-({5-[(naphthalen-1-yl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

8009-3892 Screening compound: N-(2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2-({5-[(naphthalen-1-yl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
8009-3892 Screening compound: N-(2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2-({5-[(naphthalen-1-yl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-3892
N-(2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2-({5-[(naphthalen-1-yl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)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

8009-3892

Molecular Formula

C34H30N6O3S3 (C34 H30 N6 O3 S3)

Compound Name

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

IUPAC name

N-(2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-13-benzothiazol-6-yl)-2-({5-[(naphthalen-1-yl)methyl]-4-phenyl-4H-124-triazol-3-yl}sulfanyl)acetamide

SMILES

O=C(CSc1nnc(Cc2cccc3ccccc23)n1-c1ccccc1)Nc(cc1)cc2c1nc(SCC(N1CCOCC1)=O)s2

InChI

InChI=1S/C34H30N6O3S3/c41-31(35-25-13-14-28-29(20-25)46-34(36-28)45-22-32(42)39-15-17-43-18-16-39)21-44-33-38-37-30(40(33)26-10-2-1-3-11-26)19-24-9-6-8-23-7-4-5-12-27(23)24/h1-14,20H,15-19,21-22H2,(H,35,41)

InChI Key

JLLGCEJDUNLPPM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01429500

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

666.85

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.706

Distribution Coefficient, logD

5.706

Water Solubility, LogSw

-7.02

Polar Surface Area

81.677

Acid Dissociation Constant (pKa)

11.94

Base Dissociation Constant (pKb)

2.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.60

8009-3892 in Drug Discovery

Included in Screening Libraries

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

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 8009-3892 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-3892
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-3892
  • 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 8009-3892 available by request