S613-0415 Screening compound: methyl 2-[(2-{3-[2-(4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-5-yl}pyrrolidine-1-carbonyl)amino]acetate

S613-0415 Screening compound: methyl 2-[(2-{3-[2-(4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-5-yl}pyrrolidine-1-carbonyl)amino]acetate
S613-0415 Screening compound: methyl 2-[(2-{3-[2-(4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-5-yl}pyrrolidine-1-carbonyl)amino]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound S613-0415
methyl 2-[(2-{3-[2-(4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-5-yl}pyrrolidine-1-carbonyl)amino]acetate

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

S613-0415

Molecular Formula

C18H21FN4O5 (C18 H21 FN4 O5)

Compound Name

methyl 2-[(2-{3-[2-(4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-5-yl}pyrrolidine-1-carbonyl)amino]acetate

IUPAC name

methyl 2-[(2-{3-[2-(4-fluorophenoxy)ethyl]-124-oxadiazol-5-yl}pyrrolidine-1-carbonyl)amino]acetate

SMILES

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

InChI

InChI=1S/C18H21FN4O5/c1-26-16(24)11-20-18(25)23-9-2-3-14(23)17-21-15(22-28-17)8-10-27-13-6-4-12(19)5-7-13/h4-7,14H,2-3,8-11H2,1H3,(H,20,25)/t14-/m0/s1

InChI Key

LWAGMTRFBKRXJQ-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD31990499

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.39

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.018

Distribution Coefficient, logD

2.018

Water Solubility, LogSw

-2.36

Polar Surface Area

87.754

Acid Dissociation Constant (pKa)

15.80

Base Dissociation Constant (pKb)

-2.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.44

S613-0415 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S613-0415 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S613-0415?
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What is the minimum amount of S613-0415 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S613-0415
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S613-0415
  • 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 S613-0415 available by request