8010-3802 Screening compound: 2-[(4-benzyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-({[(3-chloro-4-methylphenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]acetamide

8010-3802 Screening compound: 2-[(4-benzyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-({[(3-chloro-4-methylphenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]acetamide
8010-3802 Screening compound: 2-[(4-benzyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-({[(3-chloro-4-methylphenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8010-3802
2-[(4-benzyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-({[(3-chloro-4-methylphenyl)carbamoyl]methyl}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

8010-3802

Molecular Formula

C33H27ClN6O2S3 (C33 H27 ClN6 O2 S3)

Compound Name

2-[(4-benzyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-({[(3-chloro-4-methylphenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]acetamide

IUPAC name

2-[(4-benzyl-5-phenyl-4H-124-triazol-3-yl)sulfanyl]-N-[2-({[(3-chloro-4-methylphenyl)carbamoyl]methyl}sulfanyl)-13-benzothiazol-6-yl]acetamide

SMILES

Cc(ccc(NC(CSc1nc(ccc(NC(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)=O)c2)c2s1)=O)c1)c1Cl

InChI

InChI=1S/C33H27ClN6O2S3/c1-21-12-13-24(16-26(21)34)35-30(42)20-44-33-37-27-15-14-25(17-28(27)45-33)36-29(41)19-43-32-39-38-31(23-10-6-3-7-11-23)40(32)18-22-8-4-2-5-9-22/h2-17H,18-20H2,1H3,(H,35,42)(H,36,41)

InChI Key

DUOJGFIHCAPFHF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01580488

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

671.27

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

8.397

Distribution Coefficient, logD

8.397

Water Solubility, LogSw

-6.40

Polar Surface Area

79.078

Acid Dissociation Constant (pKa)

10.82

Base Dissociation Constant (pKb)

0.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.10

8010-3802 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8010-3802 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8010-3802 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8010-3802
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8010-3802
  • 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 8010-3802 available by request