4286-0020 Screening compound: 1-adamantyl(5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)methanone

4286-0020 Screening compound: 1-adamantyl(5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)methanone
4286-0020 Screening compound: 1-adamantyl(5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4286-0020
1-adamantyl(5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)methanone

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

4286-0020

Molecular Formula

C25H24N4OS (C25 H24 N4 OS)

Compound Name

1-adamantyl(5-benzyl-5H-1-thia-3,4,5,8-tetraazaacenaphthylen-2-yl)methanone

IUPAC name

3-(adamantane-1-carbonyl)-7-benzyl-2-thia-56711-tetraazatricyclo[6.3.1.0^{412}]dodeca-1(12)35810-pentaene

SMILES

O=C(C1(CC(C2)C3)CC3CC2C1)c(s1)c2N=NN(Cc3ccccc3)c3c2c1ncc3

InChI

InChI=1S/C25H24N4OS/c30-23(25-11-16-8-17(12-25)10-18(9-16)13-25)22-21-20-19(6-7-26-24(20)31-22)29(28-27-21)14-15-4-2-1-3-5-15/h1-7,16-18H,8-14H2

InChI Key

ZCLNZGAKEDGDLB-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.911

Distribution Coefficient, logD

5.910

Water Solubility, LogSw

-6.19

Polar Surface Area

49.069

Acid Dissociation Constant (pKa)

22.04

Base Dissociation Constant (pKb)

4.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.00

4286-0020 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)

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

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4286-0020 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4286-0020?
Check Price and Availability of 4286-0020, 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 4286-0020 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4286-0020
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4286-0020
  • 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 4286-0020 available by request