5941-1199 Screening compound: 2-({7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)-N-(4-fluorophenyl)acetamide

5941-1199 Screening compound: 2-({7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)-N-(4-fluorophenyl)acetamide
5941-1199 Screening compound: 2-({7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)-N-(4-fluorophenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5941-1199
2-({7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)-N-(4-fluorophenyl)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

5941-1199

Molecular Formula

C22H19ClFN5O3S (C22 H19 ClFN5 O3 S)

Compound Name

2-({7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)-N-(4-fluorophenyl)acetamide

IUPAC name

2-({7-[(4-chlorophenyl)methyl]-13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-8-yl}sulfanyl)-N-(4-fluorophenyl)acetamide

SMILES

CN(c1c(C(N2C)=O)n(Cc(cc3)ccc3Cl)c(SCC(Nc(cc3)ccc3F)=O)n1)C2=O

InChI

InChI=1S/C22H19ClFN5O3S/c1-27-19-18(20(31)28(2)22(27)32)29(11-13-3-5-14(23)6-4-13)21(26-19)33-12-17(30)25-16-9-7-15(24)8-10-16/h3-10H,11-12H2,1-2H3,(H,25,30)

InChI Key

LCKUSGMZQCVRFY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03725115

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.94

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.485

Distribution Coefficient, logD

4.485

Water Solubility, LogSw

-4.59

Polar Surface Area

66.164

Acid Dissociation Constant (pKa)

11.03

Base Dissociation Constant (pKb)

0.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

5941-1199 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Aurora A-B Kinases Targeted Library (9426 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
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 5941-1199 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5941-1199?
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What is the minimum amount of 5941-1199 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5941-1199
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5941-1199
  • 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 5941-1199 available by request