4552-0028 Screening compound: 2-(adamantan-1-yl)-5-(3,4-dimethoxyphenyl)-5H,6H,7H-[1,2,4]triazolo[3,2-b][1,3]thiazin-7-one

4552-0028 Screening compound: 2-(adamantan-1-yl)-5-(3,4-dimethoxyphenyl)-5H,6H,7H-[1,2,4]triazolo[3,2-b][1,3]thiazin-7-one
4552-0028 Screening compound: 2-(adamantan-1-yl)-5-(3,4-dimethoxyphenyl)-5H,6H,7H-[1,2,4]triazolo[3,2-b][1,3]thiazin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-0028
2-(adamantan-1-yl)-5-(3,4-dimethoxyphenyl)-5H,6H,7H-[1,2,4]triazolo[3,2-b][1,3]thiazin-7-one

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

4552-0028

Molecular Formula

C23H27N3O3S (C23 H27 N3 O3 S)

Compound Name

2-(adamantan-1-yl)-5-(3,4-dimethoxyphenyl)-5H,6H,7H-[1,2,4]triazolo[3,2-b][1,3]thiazin-7-one

IUPAC name

2-(adamantan-1-yl)-5-(34-dimethoxyphenyl)-5H6H7H-[124]triazolo[32-b][13]thiazin-7-one

SMILES

COc(ccc(C(C1)Sc2nc(C3(CC(C4)C5)CC5CC4C3)nn2C1=O)c1)c1OC

InChI

InChI=1S/C23H27N3O3S/c1-28-17-4-3-16(8-18(17)29-2)19-9-20(27)26-22(30-19)24-21(25-26)23-10-13-5-14(11-23)7-15(6-13)12-23/h3-4,8,13-15,19H,5-7,9-12H2,1-2H3/t13?,14?,15?,19-,23?/m0/s1

InChI Key

DFIHDWJBOHEMPH-QDJPGJPLSA-N

MDL Number (MFCD)

MFCD03300691

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.071

Distribution Coefficient, logD

5.071

Water Solubility, LogSw

-4.92

Polar Surface Area

52.402

Acid Dissociation Constant (pKa)

14.57

Base Dissociation Constant (pKb)

-0.59

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

60.90

4552-0028 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 4552-0028 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-0028?
Check Price and Availability of 4552-0028, 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 4552-0028 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-0028
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-0028
  • 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 4552-0028 available by request