S399-0305 Screening compound: 3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-{[4-(trifluoromethoxy)phenyl]methyl}urea

S399-0305 Screening compound: 3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-{[4-(trifluoromethoxy)phenyl]methyl}urea
S399-0305 Screening compound: 3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-{[4-(trifluoromethoxy)phenyl]methyl}urea alternative view

Chemical Structure Depiction of ChemDiv screening compound S399-0305
3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-{[4-(trifluoromethoxy)phenyl]methyl}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

S399-0305

Molecular Formula

C14H15F3N4O3 (C14 H15 F3 N4 O3)

Compound Name

3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-{[4-(trifluoromethoxy)phenyl]methyl}urea

IUPAC name

3-[2-(5-methyl-124-oxadiazol-3-yl)ethyl]-1-{[4-(trifluoromethoxy)phenyl]methyl}urea

SMILES

Cc1nc(CCNC(NCc(cc2)ccc2OC(F)(F)F)=O)no1

InChI

InChI=1S/C14H15F3N4O3/c1-9-20-12(21-24-9)6-7-18-13(22)19-8-10-2-4-11(5-3-10)23-14(15,16)17/h2-5H,6-8H2,1H3,(H2,18,19,22)

InChI Key

LNYFOIVUYGHSOX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29004937

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.29

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.072

Distribution Coefficient, logD

2.072

Water Solubility, LogSw

-2.61

Polar Surface Area

73.131

Acid Dissociation Constant (pKa)

15.22

Base Dissociation Constant (pKb)

2.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.70

S399-0305 in Drug Discovery

Included in Screening Libraries

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

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S399-0305 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S399-0305?
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What is the minimum amount of S399-0305 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S399-0305
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S399-0305
  • 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 S399-0305 available by request