S894-0563 Screening compound: 2-[(3-fluorophenyl)methyl]-3-oxo-N-(prop-2-en-1-yl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide

S894-0563 Screening compound: 2-[(3-fluorophenyl)methyl]-3-oxo-N-(prop-2-en-1-yl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
S894-0563 Screening compound: 2-[(3-fluorophenyl)methyl]-3-oxo-N-(prop-2-en-1-yl)-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 S894-0563
2-[(3-fluorophenyl)methyl]-3-oxo-N-(prop-2-en-1-yl)-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

S894-0563

Molecular Formula

C18H21FN4O2 (C18 H21 FN4 O2)

Compound Name

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

IUPAC name

2-[(3-fluorophenyl)methyl]-3-oxo-N-(prop-2-en-1-yl)-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepine-5-carboxamide

SMILES

C=CCNC(C(CCCCC1=NN2Cc3cccc(F)c3)N1C2=O)=O

InChI

InChI=1S/C18H21FN4O2/c1-2-10-20-17(24)15-8-3-4-9-16-21-22(18(25)23(15)16)12-13-6-5-7-14(19)11-13/h2,5-7,11,15H,1,3-4,8-10,12H2,(H,20,24)/t15-/m0/s1

InChI Key

JDVVBOJPUBNKMH-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD31957679

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.267

Distribution Coefficient, logD

2.267

Water Solubility, LogSw

-2.69

Polar Surface Area

57.746

Acid Dissociation Constant (pKa)

13.39

Base Dissociation Constant (pKb)

2.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.89

S894-0563 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S894-0563 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S894-0563?
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What is the minimum amount of S894-0563 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S894-0563
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S894-0563
  • 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 S894-0563 available by request