S894-0564 Screening compound: 2-[(3-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide

S894-0564 Screening compound: 2-[(3-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
S894-0564 Screening compound: 2-[(3-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S894-0564
2-[(3-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-5-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

S894-0564

Molecular Formula

C23H25FN4O3 (C23 H25 FN4 O3)

Compound Name

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

IUPAC name

2-[(3-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-oxo-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepine-5-carboxamide

SMILES

COc1c(CNC(C(CCCCC2=NN3Cc4cccc(F)c4)N2C3=O)=O)cccc1

InChI

InChI=1S/C23H25FN4O3/c1-31-20-11-4-2-8-17(20)14-25-22(29)19-10-3-5-12-21-26-27(23(30)28(19)21)15-16-7-6-9-18(24)13-16/h2,4,6-9,11,13,19H,3,5,10,12,14-15H2,1H3,(H,25,29)/t19-/m0/s1

InChI Key

FMWMCJMOVZQACB-IBGZPJMESA-N

MDL Number (MFCD)

MFCD31957680

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.333

Distribution Coefficient, logD

3.333

Water Solubility, LogSw

-3.56

Polar Surface Area

65.264

Acid Dissociation Constant (pKa)

12.72

Base Dissociation Constant (pKb)

2.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.78

S894-0564 in Drug Discovery

Included in Screening Libraries

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 S894-0564 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S894-0564?
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What is the minimum amount of S894-0564 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S894-0564
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S894-0564
  • 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 S894-0564 available by request