8006-8613 Screening compound: N-(adamantan-1-yl)-2-{[5-({[(adamantan-1-yl)carbamoyl]methyl}sulfanyl)-4-cyano-1,2-thiazol-3-yl]sulfanyl}acetamide

8006-8613 Screening compound: N-(adamantan-1-yl)-2-{[5-({[(adamantan-1-yl)carbamoyl]methyl}sulfanyl)-4-cyano-1,2-thiazol-3-yl]sulfanyl}acetamide
8006-8613 Screening compound: N-(adamantan-1-yl)-2-{[5-({[(adamantan-1-yl)carbamoyl]methyl}sulfanyl)-4-cyano-1,2-thiazol-3-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-8613
N-(adamantan-1-yl)-2-{[5-({[(adamantan-1-yl)carbamoyl]methyl}sulfanyl)-4-cyano-1,2-thiazol-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

8006-8613

Molecular Formula

C28H36N4O2S3 (C28 H36 N4 O2 S3)

Compound Name

N-(adamantan-1-yl)-2-{[5-({[(adamantan-1-yl)carbamoyl]methyl}sulfanyl)-4-cyano-1,2-thiazol-3-yl]sulfanyl}acetamide

IUPAC name

N-(adamantan-1-yl)-2-{[5-({[(adamantan-1-yl)carbamoyl]methyl}sulfanyl)-4-cyano-12-thiazol-3-yl]sulfanyl}acetamide

SMILES

N#Cc1c(SCC(NC2(CC(C3)C4)CC4CC3C2)=O)snc1SCC(NC1(CC(C2)C3)CC3CC2C1)=O

InChI

InChI=1S/C28H36N4O2S3/c29-13-22-25(35-14-23(33)30-27-7-16-1-17(8-27)3-18(2-16)9-27)32-37-26(22)36-15-24(34)31-28-10-19-4-20(11-28)6-21(5-19)12-28/h16-21H,1-12,14-15H2,(H,30,33)(H,31,34)

InChI Key

LRHGUHPMUPHQCL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02645376

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

556.82

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.047

Distribution Coefficient, logD

6.047

Water Solubility, LogSw

-5.75

Polar Surface Area

75.709

Acid Dissociation Constant (pKa)

14.49

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

78.60

8006-8613 in Drug Discovery

Included in Screening Libraries

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

GABA Library (7115 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Receptor-type Protein Tyrosine Phosphatases Library (3746 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Eye
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Digestive system
  • Nervous system
  • Female
  • Metabolic
  • Endocrine
Targets:
  • GPCR
  • Ion Channels
  • Phosphatases
Mechanism of action:
  • Receptor's ligands
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8006-8613 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-8613?
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What is the minimum amount of 8006-8613 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-8613
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-8613
  • 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 8006-8613 available by request