S593-0628 Screening compound: methyl 3-[(2-{5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl}pyrrolidine-1-carbonyl)amino]thiophene-2-carboxylate

S593-0628 Screening compound: methyl 3-[(2-{5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl}pyrrolidine-1-carbonyl)amino]thiophene-2-carboxylate
S593-0628 Screening compound: methyl 3-[(2-{5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl}pyrrolidine-1-carbonyl)amino]thiophene-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound S593-0628
methyl 3-[(2-{5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl}pyrrolidine-1-carbonyl)amino]thiophene-2-carboxylate

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

S593-0628

Molecular Formula

C20H19FN4O5S (C20 H19 FN4 O5 S)

Compound Name

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

IUPAC name

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

SMILES

COC(c(scc1)c1NC(N(CCC1)C1c1noc(COc(cc2)ccc2F)n1)=O)=O

InChI

InChI=1S/C20H19FN4O5S/c1-28-19(26)17-14(8-10-31-17)22-20(27)25-9-2-3-15(25)18-23-16(30-24-18)11-29-13-6-4-12(21)5-7-13/h4-8,10,15H,2-3,9,11H2,1H3,(H,22,27)/t15-/m0/s1

InChI Key

OCMZFPGAXDOJFZ-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD30466869

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.301

Distribution Coefficient, logD

3.300

Water Solubility, LogSw

-3.59

Polar Surface Area

85.832

Acid Dissociation Constant (pKa)

10.13

Base Dissociation Constant (pKb)

-3.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

S593-0628 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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 S593-0628 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S593-0628?
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What is the minimum amount of S593-0628 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S593-0628
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S593-0628
  • 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 S593-0628 available by request