S613-0414 Screening compound: 2-{3-[2-(4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-5-yl}-N-methylpyrrolidine-1-carboxamide

S613-0414 Screening compound: 2-{3-[2-(4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-5-yl}-N-methylpyrrolidine-1-carboxamide
S613-0414 Screening compound: 2-{3-[2-(4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-5-yl}-N-methylpyrrolidine-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S613-0414
2-{3-[2-(4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-5-yl}-N-methylpyrrolidine-1-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

S613-0414

Molecular Formula

C16H19FN4O3 (C16 H19 FN4 O3)

Compound Name

2-{3-[2-(4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-5-yl}-N-methylpyrrolidine-1-carboxamide

IUPAC name

2-{3-[2-(4-fluorophenoxy)ethyl]-124-oxadiazol-5-yl}-N-methylpyrrolidine-1-carboxamide

SMILES

CNC(N(CCC1)C1c1nc(CCOc(cc2)ccc2F)no1)=O

InChI

InChI=1S/C16H19FN4O3/c1-18-16(22)21-9-2-3-13(21)15-19-14(20-24-15)8-10-23-12-6-4-11(17)5-7-12/h4-7,13H,2-3,8-10H2,1H3,(H,18,22)/t13-/m0/s1

InChI Key

KUQQVUZLKPNTGC-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD31985720

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

334.35

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

2.436

Distribution Coefficient, logD

2.436

Water Solubility, LogSw

-2.69

Polar Surface Area

67.326

Acid Dissociation Constant (pKa)

17.15

Base Dissociation Constant (pKb)

-0.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.75

S613-0414 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

CNS MPO Library (28609 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

Structure:
  • 3D
  • Cyclic compounds
Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with S613-0414 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S613-0414?
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What is the minimum amount of S613-0414 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S613-0414
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S613-0414
  • 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 S613-0414 available by request