5218-3223 Screening compound: 2-{[4-(3-methoxyphenyl)-5-oxo-5,7-dihydro-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-1-yl]thio}acetamide

5218-3223 Screening compound: 2-{[4-(3-methoxyphenyl)-5-oxo-5,7-dihydro-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-1-yl]thio}acetamide
5218-3223 Screening compound: 2-{[4-(3-methoxyphenyl)-5-oxo-5,7-dihydro-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-1-yl]thio}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5218-3223
2-{[4-(3-methoxyphenyl)-5-oxo-5,7-dihydro-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-1-yl]thio}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

5218-3223

Molecular Formula

C27H27N5O3S (C27 H27 N5 O3 S)

Compound Name

2-{[4-(3-methoxyphenyl)-5-oxo-5,7-dihydro-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-1-yl]thio}acetamide

IUPAC name

2-[12'-(3-methoxyphenyl)-11'-oxo-12'14'15'17'-tetraazaspiro[cyclohexane-19'-tetracyclo[8.7.0.0^{27}.0^{1317}]heptadecane]-1'(10')2'(7')3'5'13'15'-hexaen-16'-ylsulfanyl]acetamide

SMILES

COc1cccc(N(c(n2C3=C4C5(CCCCC5)Cc5c3cccc5)nnc2SCC(N)=O)C4=O)c1

InChI

InChI=1S/C27H27N5O3S/c1-35-19-10-7-9-18(14-19)31-24(34)22-23(32-25(31)29-30-26(32)36-16-21(28)33)20-11-4-3-8-17(20)15-27(22)12-5-2-6-13-27/h3-4,7-11,14H,2,5-6,12-13,15-16H2,1H3,(H2,28,33)

InChI Key

PAMZODNNQHIEMM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02238953

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

501.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.973

Distribution Coefficient, logD

3.973

Water Solubility, LogSw

-4.31

Polar Surface Area

79.979

Acid Dissociation Constant (pKa)

15.73

Base Dissociation Constant (pKb)

-0.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

5218-3223 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

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

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Therapeutical areas:
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 5218-3223 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5218-3223?
Check Price and Availability of 5218-3223, 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 5218-3223 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5218-3223
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5218-3223
  • 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 5218-3223 available by request