CM4409-3089 Screening compound: 3-(pyrazin-2-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide

CM4409-3089 Screening compound: 3-(pyrazin-2-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
CM4409-3089 Screening compound: 3-(pyrazin-2-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound CM4409-3089
3-(pyrazin-2-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-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

CM4409-3089

Molecular Formula

C20H19F3N6O (C20 H19 F3 N6 O)

Compound Name

3-(pyrazin-2-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide

IUPAC name

3-(pyrazin-2-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}-5H6H7H8H9H-[124]triazolo[43-a]azepine-7-carboxamide

SMILES

O=C(C1CCn2c(-c3nccnc3)nnc2CC1)NCc1c(C(F)(F)F)cccc1

InChI

InChI=1S/C20H19F3N6O/c21-20(22,23)15-4-2-1-3-14(15)11-26-19(30)13-5-6-17-27-28-18(29(17)10-7-13)16-12-24-8-9-25-16/h1-4,8-9,12-13H,5-7,10-11H2,(H,26,30)/t13-/m0/s1

InChI Key

QIWYMCOICKYUJU-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD30467474

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.769

Distribution Coefficient, logD

1.769

Water Solubility, LogSw

-1.99

Polar Surface Area

68.242

Acid Dissociation Constant (pKa)

10.91

Base Dissociation Constant (pKb)

3.44

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

CM4409-3089 in Drug Discovery

Included in Screening Libraries

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with CM4409-3089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound CM4409-3089?
Check Price and Availability of CM4409-3089, 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 CM4409-3089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for CM4409-3089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for CM4409-3089
  • 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 CM4409-3089 available by request