S399-1730 Screening compound: 4-(1,3-benzothiazol-2-yl)-N-{2-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]ethyl}butanamide

S399-1730 Screening compound: 4-(1,3-benzothiazol-2-yl)-N-{2-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]ethyl}butanamide
S399-1730 Screening compound: 4-(1,3-benzothiazol-2-yl)-N-{2-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]ethyl}butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S399-1730
4-(1,3-benzothiazol-2-yl)-N-{2-[5-(pyridin-3-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

S399-1730

Molecular Formula

C20H19N5O2S (C20 H19 N5 O2 S)

Compound Name

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

IUPAC name

4-(13-benzothiazol-2-yl)-N-{2-[5-(pyridin-3-yl)-124-oxadiazol-3-yl]ethyl}butanamide

SMILES

O=C(CCCc1nc(cccc2)c2s1)NCCc1noc(-c2cnccc2)n1

InChI

InChI=1S/C20H19N5O2S/c26-18(8-3-9-19-23-15-6-1-2-7-16(15)28-19)22-12-10-17-24-20(27-25-17)14-5-4-11-21-13-14/h1-2,4-7,11,13H,3,8-10,12H2,(H,22,26)

InChI Key

CTJZJKYPEDTCHJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31960300

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.205

Distribution Coefficient, logD

2.112

Water Solubility, LogSw

-2.19

Polar Surface Area

76.681

Acid Dissociation Constant (pKa)

14.85

Base Dissociation Constant (pKb)

6.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

S399-1730 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S399-1730 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S399-1730?
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What is the minimum amount of S399-1730 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S399-1730
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S399-1730
  • 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 S399-1730 available by request