S906-0459 Screening compound: 3-oxo-2-[(pyridin-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide

S906-0459 Screening compound: 3-oxo-2-[(pyridin-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
S906-0459 Screening compound: 3-oxo-2-[(pyridin-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S906-0459
3-oxo-2-[(pyridin-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-2H,3H,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

S906-0459

Molecular Formula

C16H18F3N5O2 (C16 H18 F3 N5 O2)

Compound Name

3-oxo-2-[(pyridin-4-yl)methyl]-N-(2,2,2-trifluoroethyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide

IUPAC name

3-oxo-2-[(pyridin-4-yl)methyl]-N-(222-trifluoroethyl)-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepine-7-carboxamide

SMILES

O=C(C(CCC1=NN2Cc3ccncc3)CCN1C2=O)NCC(F)(F)F

InChI

InChI=1S/C16H18F3N5O2/c17-16(18,19)10-21-14(25)12-1-2-13-22-24(15(26)23(13)8-5-12)9-11-3-6-20-7-4-11/h3-4,6-7,12H,1-2,5,8-10H2,(H,21,25)/t12-/m0/s1

InChI Key

GBQQQPGYHCHYMK-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD31958237

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

369.35

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

0.771

Distribution Coefficient, logD

0.764

Water Solubility, LogSw

-1.20

Polar Surface Area

67.629

Acid Dissociation Constant (pKa)

9.50

Base Dissociation Constant (pKb)

5.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S906-0459 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)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S906-0459 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S906-0459?
Check Price and Availability of S906-0459, 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 S906-0459 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S906-0459
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S906-0459
  • 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 S906-0459 available by request