J021-0018 Screening compound: 3-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(5-chloro-2-methoxyphenyl)propanamide

J021-0018 Screening compound: 3-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(5-chloro-2-methoxyphenyl)propanamide
J021-0018 Screening compound: 3-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(5-chloro-2-methoxyphenyl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J021-0018
3-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(5-chloro-2-methoxyphenyl)propanamide

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

J021-0018

Molecular Formula

C20H17ClN4O3S2 (C20 H17 ClN4 O3 S2)

Compound Name

3-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-N-(5-chloro-2-methoxyphenyl)propanamide

IUPAC name

3-{3-[(13-benzothiazol-2-ylsulfanyl)methyl]-124-oxadiazol-5-yl}-N-(5-chloro-2-methoxyphenyl)propanamide

SMILES

COc(ccc(Cl)c1)c1NC(CCc1nc(CSc2nc(cccc3)c3s2)no1)=O

InChI

InChI=1S/C20H17ClN4O3S2/c1-27-15-7-6-12(21)10-14(15)22-18(26)8-9-19-24-17(25-28-19)11-29-20-23-13-4-2-3-5-16(13)30-20/h2-7,10H,8-9,11H2,1H3,(H,22,26)

InChI Key

NWUOGWYUBSSCAW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD24847608

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.96

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.684

Distribution Coefficient, logD

4.677

Water Solubility, LogSw

-4.77

Polar Surface Area

71.464

Acid Dissociation Constant (pKa)

9.19

Base Dissociation Constant (pKb)

2.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

J021-0018 in Drug Discovery

Included in Screening Libraries

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

Targeted Diversity Library (40567 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with J021-0018 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J021-0018?
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What is the minimum amount of J021-0018 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J021-0018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J021-0018
  • 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 J021-0018 available by request