4554-6913 Screening compound: 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

4554-6913 Screening compound: 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione
4554-6913 Screening compound: 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4554-6913
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

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

4554-6913

Molecular Formula

C20H24ClN5O3S (C20 H24 ClN5 O3 S)

Compound Name

7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

7-[(2-chlorophenyl)methyl]-13-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2C)=O)n(Cc(cccc3)c3Cl)c(SCCN3CCOCC3)n1)C2=O

InChI

InChI=1S/C20H24ClN5O3S/c1-23-17-16(18(27)24(2)20(23)28)26(13-14-5-3-4-6-15(14)21)19(22-17)30-12-9-25-7-10-29-11-8-25/h3-6H,7-13H2,1-2H3

InChI Key

GOLMDBWYEDQOLH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03303440

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.96

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.965

Distribution Coefficient, logD

2.491

Water Solubility, LogSw

-3.35

Polar Surface Area

54.906

Acid Dissociation Constant (pKa)

22.14

Base Dissociation Constant (pKb)

7.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.00

4554-6913 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anticancer Library (62698 compounds)

Antiviral Annotated Library (21441 compounds)

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

PI3K-Targeted Library (17255 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4554-6913 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4554-6913?
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What is the minimum amount of 4554-6913 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4554-6913
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4554-6913
  • 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 4554-6913 available by request