8016-6959 Screening compound: 3-{[(3-chloro-1-benzothiophen-2-yl)carbonyl]amino}-3-(4-propoxyphenyl)propanoic acid

8016-6959 Screening compound: 3-{[(3-chloro-1-benzothiophen-2-yl)carbonyl]amino}-3-(4-propoxyphenyl)propanoic acid
8016-6959 Screening compound: 3-{[(3-chloro-1-benzothiophen-2-yl)carbonyl]amino}-3-(4-propoxyphenyl)propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6959
3-{[(3-chloro-1-benzothiophen-2-yl)carbonyl]amino}-3-(4-propoxyphenyl)propanoic acid

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

8016-6959

Molecular Formula

C21H20ClNO4S (C21 H20 ClNO4 S)

Compound Name

3-{[(3-chloro-1-benzothiophen-2-yl)carbonyl]amino}-3-(4-propoxyphenyl)propanoic acid

IUPAC name

3-[(3-chloro-1-benzothiophen-2-yl)formamido]-3-(4-propoxyphenyl)propanoic acid

SMILES

CCCOc1ccc(C(CC(O)=O)NC(c(sc2c3cccc2)c3Cl)=O)cc1

InChI

InChI=1S/C21H20ClNO4S/c1-2-11-27-14-9-7-13(8-10-14)16(12-18(24)25)23-21(26)20-19(22)15-5-3-4-6-17(15)28-20/h3-10,16H,2,11-12H2,1H3,(H,23,26)(H,24,25)/t16-/m0/s1

InChI Key

RNRQDNIUQFKRIJ-INIZCTEOSA-N

MDL Number (MFCD)

MFCD05858410

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.91

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.068

Distribution Coefficient, logD

2.431

Water Solubility, LogSw

-4.82

Polar Surface Area

60.831

Acid Dissociation Constant (pKa)

4.76

Base Dissociation Constant (pKb)

-2.84

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.81

8016-6959 in Drug Discovery

Included in Screening Libraries

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 8016-6959 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-6959?
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What is the minimum amount of 8016-6959 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6959
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6959
  • 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 8016-6959 available by request