S399-1664 Screening compound: 3-(butan-2-yl)-1-{2-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea

S399-1664 Screening compound: 3-(butan-2-yl)-1-{2-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea
S399-1664 Screening compound: 3-(butan-2-yl)-1-{2-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea alternative view

Chemical Structure Depiction of ChemDiv screening compound S399-1664
3-(butan-2-yl)-1-{2-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea

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

S399-1664

Molecular Formula

C14H19N5O2 (C14 H19 N5 O2)

Compound Name

3-(butan-2-yl)-1-{2-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea

IUPAC name

3-(butan-2-yl)-1-{2-[5-(pyridin-3-yl)-124-oxadiazol-3-yl]ethyl}urea

SMILES

CCC(C)NC(NCCc1noc(-c2cnccc2)n1)=O

InChI

InChI=1S/C14H19N5O2/c1-3-10(2)17-14(20)16-8-6-12-18-13(21-19-12)11-5-4-7-15-9-11/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,16,17,20)/t10-/m0/s1

InChI Key

HOXQSGRCPSIHRB-JTQLQIEISA-N

MDL Number (MFCD)

MFCD29006509

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

289.34

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.922

Distribution Coefficient, logD

0.829

Water Solubility, LogSw

-1.00

Polar Surface Area

76.926

Acid Dissociation Constant (pKa)

16.59

Base Dissociation Constant (pKb)

6.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

S399-1664 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MEF2-HDAC (class II) Modulators Library (5147 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Epigenetic
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Female
  • Hemic and lymphatic
  • Cardiovascular

References: we are preparing a list of scientific research reports with S399-1664 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S399-1664?
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What is the minimum amount of S399-1664 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S399-1664
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S399-1664
  • 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 S399-1664 available by request