S894-0597 Screening compound: 2-[(3-fluorophenyl)methyl]-5-[4-(prop-2-en-1-yl)piperazine-1-carbonyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one

S894-0597 Screening compound: 2-[(3-fluorophenyl)methyl]-5-[4-(prop-2-en-1-yl)piperazine-1-carbonyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one
S894-0597 Screening compound: 2-[(3-fluorophenyl)methyl]-5-[4-(prop-2-en-1-yl)piperazine-1-carbonyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S894-0597
2-[(3-fluorophenyl)methyl]-5-[4-(prop-2-en-1-yl)piperazine-1-carbonyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one

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

S894-0597

Molecular Formula

C22H28FN5O2 (C22 H28 FN5 O2)

Compound Name

2-[(3-fluorophenyl)methyl]-5-[4-(prop-2-en-1-yl)piperazine-1-carbonyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one

IUPAC name

2-[(3-fluorophenyl)methyl]-5-[4-(prop-2-en-1-yl)piperazine-1-carbonyl]-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepin-3-one

SMILES

C=CCN(CC1)CCN1C(C(CCCCC1=NN2Cc3cccc(F)c3)N1C2=O)=O

InChI

InChI=1S/C22H28FN5O2/c1-2-10-25-11-13-26(14-12-25)21(29)19-8-3-4-9-20-24-27(22(30)28(19)20)16-17-6-5-7-18(23)15-17/h2,5-7,15,19H,1,3-4,8-14,16H2/t19-/m0/s1

InChI Key

OEJSMDONPLAANW-IBGZPJMESA-N

MDL Number (MFCD)

MFCD31957684

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.259

Distribution Coefficient, logD

2.195

Water Solubility, LogSw

-2.45

Polar Surface Area

53.659

Acid Dissociation Constant (pKa)

22.44

Base Dissociation Constant (pKb)

6.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S894-0597 in Drug Discovery

Included in Screening Libraries

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

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
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S894-0597 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S894-0597?
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What is the minimum amount of S894-0597 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S894-0597
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S894-0597
  • 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 S894-0597 available by request