S399-1967 Screening compound: 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-{2-[5-(pyridin-4-yl)-1,2,4-oxadiazol-3-yl]ethyl}butanamide

S399-1967 Screening compound: 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-{2-[5-(pyridin-4-yl)-1,2,4-oxadiazol-3-yl]ethyl}butanamide
S399-1967 Screening compound: 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-{2-[5-(pyridin-4-yl)-1,2,4-oxadiazol-3-yl]ethyl}butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S399-1967
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-{2-[5-(pyridin-4-yl)-1,2,4-oxadiazol-3-yl]ethyl}butanamide

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

S399-1967

Molecular Formula

C23H24N6O5 (C23 H24 N6 O5)

Compound Name

4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-{2-[5-(pyridin-4-yl)-1,2,4-oxadiazol-3-yl]ethyl}butanamide

IUPAC name

4-[3-(34-dimethoxyphenyl)-124-oxadiazol-5-yl]-N-{2-[5-(pyridin-4-yl)-124-oxadiazol-3-yl]ethyl}butanamide

SMILES

COc(ccc(-c1noc(CCCC(NCCc2noc(-c3ccncc3)n2)=O)n1)c1)c1OC

InChI

InChI=1S/C23H24N6O5/c1-31-17-7-6-16(14-18(17)32-2)22-27-21(33-29-22)5-3-4-20(30)25-13-10-19-26-23(34-28-19)15-8-11-24-12-9-15/h6-9,11-12,14H,3-5,10,13H2,1-2H3,(H,25,30)

InChI Key

SWFKTIYWWAAKGQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31988594

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.48

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.869

Distribution Coefficient, logD

1.868

Water Solubility, LogSw

-2.07

Polar Surface Area

112.980

Acid Dissociation Constant (pKa)

14.85

Base Dissociation Constant (pKb)

4.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.43

S399-1967 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S399-1967 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S399-1967
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S399-1967
  • 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 S399-1967 available by request