D336-2222 Screening compound: N-[2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]adamantane-1-carboxamide

D336-2222 Screening compound: N-[2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]adamantane-1-carboxamide
D336-2222 Screening compound: N-[2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]adamantane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D336-2222
N-[2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]adamantane-1-carboxamide

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

D336-2222

Molecular Formula

C26H26FN3O2S2 (C26 H26 FN3 O2 S2)

Compound Name

N-[2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]adamantane-1-carboxamide

IUPAC name

(3R5S7s)-N-[2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-13-benzothiazol-6-yl]adamantane-1-carboxamide

SMILES

O=C(CSc1nc(ccc(NC(C2(C[C@H](C3)C4)C[C@H]4C[C@H]3C2)=O)c2)c2s1)Nc(cc1)ccc1F

InChI

InChI=1S/C26H26FN3O2S2/c27-18-1-3-19(4-2-18)28-23(31)14-33-25-30-21-6-5-20(10-22(21)34-25)29-24(32)26-11-15-7-16(12-26)9-17(8-15)13-26/h1-6,10,15-17H,7-9,11-14H2,(H,28,31)(H,29,32)

InChI Key

NWXGIYPZPGVQEP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14819869

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.64

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.855

Distribution Coefficient, logD

6.855

Water Solubility, LogSw

-6.09

Polar Surface Area

55.322

Acid Dissociation Constant (pKa)

10.68

Base Dissociation Constant (pKb)

0.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.30

D336-2222 in Drug Discovery

Included in Screening Libraries

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

GABA Library (7115 compounds)

Lipid Metabolism Library (9174 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with D336-2222 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D336-2222?
Check Price and Availability of D336-2222, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D336-2222 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D336-2222
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D336-2222
  • 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 D336-2222 available by request