G113-0022 Screening compound: 2-(benzylsulfanyl)-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

G113-0022 Screening compound: 2-(benzylsulfanyl)-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
G113-0022 Screening compound: 2-(benzylsulfanyl)-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound G113-0022
2-(benzylsulfanyl)-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

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

G113-0022

Molecular Formula

C29H29N5O4S (C29 H29 N5 O4 S)

Compound Name

2-(benzylsulfanyl)-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

IUPAC name

2-(benzylsulfanyl)-7-(25-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4H7H-[124]triazolo[15-a]pyrimidine-6-carboxamide

SMILES

CC(Nc1nc(SCc2ccccc2)nn1C1c(cc(cc2)OC)c2OC)=C1C(Nc(cc1)ccc1OC)=O

InChI

InChI=1S/C29H29N5O4S/c1-18-25(27(35)31-20-10-12-21(36-2)13-11-20)26(23-16-22(37-3)14-15-24(23)38-4)34-28(30-18)32-29(33-34)39-17-19-8-6-5-7-9-19/h5-16,26H,17H2,1-4H3,(H,31,35)(H,30,32,33)/t26-/m0/s1

InChI Key

LITKOTWCSZYTSA-SANMLTNESA-N

MDL Number (MFCD)

MFCD14980609

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

543.65

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.450

Distribution Coefficient, logD

5.449

Water Solubility, LogSw

-5.42

Polar Surface Area

81.309

Acid Dissociation Constant (pKa)

10.33

Base Dissociation Constant (pKb)

-1.94

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.70

G113-0022 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Selective Target Activity Profiling Library (14702 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 G113-0022 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G113-0022?
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What is the minimum amount of G113-0022 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G113-0022
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G113-0022
  • 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 G113-0022 available by request