S336-0581 Screening compound: 2-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

S336-0581 Screening compound: 2-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
S336-0581 Screening compound: 2-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S336-0581
2-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-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

S336-0581

Molecular Formula

C18H22FN5O2 (C18 H22 FN5 O2)

Compound Name

2-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

IUPAC name

2-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-2H3H5H6H7H8H-[124]triazolo[43-a]pyridin-3-one

SMILES

O=C(CN1N=C(CCCC2)N2C1=O)N(CC1)CCN1c(cccc1)c1F

InChI

InChI=1S/C18H22FN5O2/c19-14-5-1-2-6-15(14)21-9-11-22(12-10-21)17(25)13-24-18(26)23-8-4-3-7-16(23)20-24/h1-2,5-6H,3-4,7-13H2

InChI Key

IRXVAKRINCEHBW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28041494

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.511

Distribution Coefficient, logD

1.511

Water Solubility, LogSw

-1.93

Polar Surface Area

52.537

Acid Dissociation Constant (pKa)

19.16

Base Dissociation Constant (pKb)

4.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

S336-0581 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with S336-0581 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S336-0581?
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What is the minimum amount of S336-0581 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S336-0581
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S336-0581
  • 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 S336-0581 available by request