S593-1115 Screening compound: 4-({2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl}sulfonyl)benzonitrile

S593-1115 Screening compound: 4-({2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl}sulfonyl)benzonitrile
S593-1115 Screening compound: 4-({2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl}sulfonyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S593-1115
4-({2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl}sulfonyl)benzonitrile

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

S593-1115

Molecular Formula

C14H14N4O4S (C14 H14 N4 O4 S)

Compound Name

4-({2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl}sulfonyl)benzonitrile

IUPAC name

4-({2-[5-(hydroxymethyl)-124-oxadiazol-3-yl]pyrrolidin-1-yl}sulfonyl)benzonitrile

SMILES

N#Cc(cc1)ccc1S(N(CCC1)C1c1noc(CO)n1)(=O)=O

InChI

InChI=1S/C14H14N4O4S/c15-8-10-3-5-11(6-4-10)23(20,21)18-7-1-2-12(18)14-16-13(9-19)22-17-14/h3-6,12,19H,1-2,7,9H2/t12-/m0/s1

InChI Key

PFTCOHGIVKDMHT-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD31963448

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

334.36

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.784

Distribution Coefficient, logD

0.784

Water Solubility, LogSw

-2.07

Polar Surface Area

98.301

Acid Dissociation Constant (pKa)

15.31

Base Dissociation Constant (pKb)

-1.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.71

S593-1115 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S593-1115 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S593-1115?
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What is the minimum amount of S593-1115 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S593-1115
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S593-1115
  • 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 S593-1115 available by request