A0012736 Screening compound: 1,4-dimethyl 2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-amido]benzene-1,4-dicarboxylate

A0012736 Screening compound: 1,4-dimethyl 2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-amido]benzene-1,4-dicarboxylate
A0012736 Screening compound: 1,4-dimethyl 2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-amido]benzene-1,4-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound A0012736
1,4-dimethyl 2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-amido]benzene-1,4-dicarboxylate

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

A0012736

Molecular Formula

C25H19F3N4O5 (C25 H19 F3 N4 O5)

Compound Name

1,4-dimethyl 2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-amido]benzene-1,4-dicarboxylate

IUPAC name

14-dimethyl 2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[15-a]pyrimidine-2-amido]benzene-14-dicarboxylate

SMILES

Cc(cc1)ccc1-c1nc2cc(C(Nc(cc(cc3)C(OC)=O)c3C(OC)=O)=O)nn2c(C(F)(F)F)c1

InChI

InChI=1S/C25H19F3N4O5/c1-13-4-6-14(7-5-13)17-11-20(25(26,27)28)32-21(29-17)12-19(31-32)22(33)30-18-10-15(23(34)36-2)8-9-16(18)24(35)37-3/h4-12H,1-3H3,(H,30,33)

InChI Key

FXLNYFVQNWGXQP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02112164

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

512.45

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.446

Distribution Coefficient, logD

5.276

Water Solubility, LogSw

-5.47

Polar Surface Area

83.139

Acid Dissociation Constant (pKa)

7.72

Base Dissociation Constant (pKb)

2.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

A0012736 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Human Proteases Annotated Library (2868 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Voltage-Gated Ion Channel-Targeted Library (4740 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with A0012736 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0012736?
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What is the minimum amount of A0012736 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0012736
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0012736
  • 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 A0012736 available by request