S399-1059 Screening compound: 5-(4-methoxyphenyl)-1,2-dimethyl-N-{2-[5-(pyridin-4-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrrole-3-carboxamide

S399-1059 Screening compound: 5-(4-methoxyphenyl)-1,2-dimethyl-N-{2-[5-(pyridin-4-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrrole-3-carboxamide
S399-1059 Screening compound: 5-(4-methoxyphenyl)-1,2-dimethyl-N-{2-[5-(pyridin-4-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrrole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S399-1059
5-(4-methoxyphenyl)-1,2-dimethyl-N-{2-[5-(pyridin-4-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrrole-3-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

S399-1059

Molecular Formula

C23H23N5O3 (C23 H23 N5 O3)

Compound Name

5-(4-methoxyphenyl)-1,2-dimethyl-N-{2-[5-(pyridin-4-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrrole-3-carboxamide

IUPAC name

5-(4-methoxyphenyl)-12-dimethyl-N-{2-[5-(pyridin-4-yl)-124-oxadiazol-3-yl]ethyl}-1H-pyrrole-3-carboxamide

SMILES

Cc(n(C)c(-c(cc1)ccc1OC)c1)c1C(NCCc1noc(-c2ccncc2)n1)=O

InChI

InChI=1S/C23H23N5O3/c1-15-19(14-20(28(15)2)16-4-6-18(30-3)7-5-16)22(29)25-13-10-21-26-23(31-27-21)17-8-11-24-12-9-17/h4-9,11-12,14H,10,13H2,1-3H3,(H,25,29)

InChI Key

TWEYVWCREKRJPQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31960343

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.005

Distribution Coefficient, logD

3.004

Water Solubility, LogSw

-3.29

Polar Surface Area

75.894

Acid Dissociation Constant (pKa)

14.61

Base Dissociation Constant (pKb)

4.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.74

S399-1059 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Epigenetic
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system

References: we are preparing a list of scientific research reports with S399-1059 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S399-1059?
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What is the minimum amount of S399-1059 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S399-1059
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S399-1059
  • 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 S399-1059 available by request