A0005388 Screening compound: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

A0005388 Screening compound: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
A0005388 Screening compound: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0005388
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-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

A0005388

Molecular Formula

C26H22F3N5O3S (C26 H22 F3 N5 O3 S)

Compound Name

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

IUPAC name

N-(3-cyano-6-methyl-4567-tetrahydro-1-benzothiophen-2-yl)-5-(34-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[15-a]pyrimidine-2-carboxamide

SMILES

CC(CC1)Cc2c1c(C#N)c(NC(c1nn3c(C(F)(F)F)cc(-c(cc4)cc(OC)c4OC)nc3c1)=O)s2

InChI

InChI=1S/C26H22F3N5O3S/c1-13-4-6-15-16(12-30)25(38-21(15)8-13)32-24(35)18-11-23-31-17(10-22(26(27,28)29)34(23)33-18)14-5-7-19(36-2)20(9-14)37-3/h5,7,9-11,13H,4,6,8H2,1-3H3,(H,32,35)/t13-/m1/s1

InChI Key

IGGSYVAGSDWVPC-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD02087732

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

541.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.600

Distribution Coefficient, logD

3.974

Water Solubility, LogSw

-5.56

Polar Surface Area

73.521

Acid Dissociation Constant (pKa)

5.78

Base Dissociation Constant (pKb)

2.84

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.80

A0005388 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with A0005388 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0005388?
Check Price and Availability of A0005388, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of A0005388 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0005388
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0005388
  • 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 A0005388 available by request