C445-0246 Screening compound: 1-[2-(8,9-dimethoxy-5-{[(4-methylphenyl)methyl]sulfanyl}-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)ethyl]-3,5-dimethyl-1H-pyrazole

C445-0246 Screening compound: 1-[2-(8,9-dimethoxy-5-{[(4-methylphenyl)methyl]sulfanyl}-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)ethyl]-3,5-dimethyl-1H-pyrazole
C445-0246 Screening compound: 1-[2-(8,9-dimethoxy-5-{[(4-methylphenyl)methyl]sulfanyl}-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)ethyl]-3,5-dimethyl-1H-pyrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound C445-0246
1-[2-(8,9-dimethoxy-5-{[(4-methylphenyl)methyl]sulfanyl}-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)ethyl]-3,5-dimethyl-1H-pyrazole

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

C445-0246

Molecular Formula

C26H28N6O2S (C26 H28 N6 O2 S)

Compound Name

1-[2-(8,9-dimethoxy-5-{[(4-methylphenyl)methyl]sulfanyl}-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)ethyl]-3,5-dimethyl-1H-pyrazole

IUPAC name

1-[2-(89-dimethoxy-5-{[(4-methylphenyl)methyl]sulfanyl}-[124]triazolo[15-c]quinazolin-2-yl)ethyl]-35-dimethyl-1H-pyrazole

SMILES

Cc1cc(C)nn1CCc1nn2c(SCc3ccc(C)cc3)nc(cc(c(OC)c3)OC)c3c2n1

InChI

InChI=1S/C26H28N6O2S/c1-16-6-8-19(9-7-16)15-35-26-27-21-14-23(34-5)22(33-4)13-20(21)25-28-24(30-32(25)26)10-11-31-18(3)12-17(2)29-31/h6-9,12-14H,10-11,15H2,1-5H3

InChI Key

DQYDDCFEVDOATG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14758476

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.813

Distribution Coefficient, logD

3.570

Water Solubility, LogSw

-3.84

Polar Surface Area

60.034

Acid Dissociation Constant (pKa)

23.33

Base Dissociation Constant (pKb)

7.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

C445-0246 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-Inflammatory Library (24602 compounds)

Anticancer Library (62698 compounds)

Protein Kinases Inhibitors Library (36801 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:
  • Immune system
  • Cancer
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C445-0246 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C445-0246?
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What is the minimum amount of C445-0246 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C445-0246
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C445-0246
  • 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 C445-0246 available by request