E684-0442 Screening compound: 1-{5-[(4-{[1,4'-bipiperidine]-1'-carbonyl}piperidin-1-yl)sulfonyl]-2-methyl-2,3-dihydro-1H-indol-1-yl}ethan-1-one

E684-0442 Screening compound: 1-{5-[(4-{[1,4'-bipiperidine]-1'-carbonyl}piperidin-1-yl)sulfonyl]-2-methyl-2,3-dihydro-1H-indol-1-yl}ethan-1-one
E684-0442 Screening compound: 1-{5-[(4-{[1,4'-bipiperidine]-1'-carbonyl}piperidin-1-yl)sulfonyl]-2-methyl-2,3-dihydro-1H-indol-1-yl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound E684-0442
1-{5-[(4-{[1,4'-bipiperidine]-1'-carbonyl}piperidin-1-yl)sulfonyl]-2-methyl-2,3-dihydro-1H-indol-1-yl}ethan-1-one

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

E684-0442

Molecular Formula

C27H40N4O4S (C27 H40 N4 O4 S)

Compound Name

1-{5-[(4-{[1,4'-bipiperidine]-1'-carbonyl}piperidin-1-yl)sulfonyl]-2-methyl-2,3-dihydro-1H-indol-1-yl}ethan-1-one

IUPAC name

1-{5-[(4-{[14'-bipiperidine]-1'-carbonyl}piperidin-1-yl)sulfonyl]-2-methyl-23-dihydro-1H-indol-1-yl}ethan-1-one

SMILES

CC(C1)N(C(C)=O)c(cc2)c1cc2S(N(CC1)CCC1C(N(CC1)CCC1N1CCCCC1)=O)(=O)=O

InChI

InChI=1S/C27H40N4O4S/c1-20-18-23-19-25(6-7-26(23)31(20)21(2)32)36(34,35)30-16-8-22(9-17-30)27(33)29-14-10-24(11-15-29)28-12-4-3-5-13-28/h6-7,19-20,22,24H,3-5,8-18H2,1-2H3/t20-/m1/s1

InChI Key

JFWIYRDYDHOFIX-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD14909877

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

516.71

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.502

Distribution Coefficient, logD

-1.053

Water Solubility, LogSw

-2.80

Polar Surface Area

67.048

Acid Dissociation Constant (pKa)

23.37

Base Dissociation Constant (pKb)

10.96

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

70.40

E684-0442 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

MCL1 Targeted Library (12200 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E684-0442 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E684-0442?
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What is the minimum amount of E684-0442 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E684-0442
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E684-0442
  • 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 E684-0442 available by request