8016-6917 Screening compound: 2-(dimethylamino)ethyl 6-bromo-5-methoxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate

8016-6917 Screening compound: 2-(dimethylamino)ethyl 6-bromo-5-methoxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate
8016-6917 Screening compound: 2-(dimethylamino)ethyl 6-bromo-5-methoxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6917
2-(dimethylamino)ethyl 6-bromo-5-methoxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate

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

8016-6917

Molecular Formula

C22H25BrN2O3S (C22 H25 BrN2 O3 S)

Compound Name

2-(dimethylamino)ethyl 6-bromo-5-methoxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate

IUPAC name

2-(dimethylamino)ethyl 6-bromo-5-methoxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate

SMILES

CN(C)CCOC(c(c1c2)c(CSc3ccccc3)n(C)c1cc(Br)c2OC)=O

InChI

InChI=1S/C22H25BrN2O3S/c1-24(2)10-11-28-22(26)21-16-12-20(27-4)17(23)13-18(16)25(3)19(21)14-29-15-8-6-5-7-9-15/h5-9,12-13H,10-11,14H2,1-4H3

InChI Key

VWMZSHYIDHOICF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05858383

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.357

Distribution Coefficient, logD

3.650

Water Solubility, LogSw

-4.34

Polar Surface Area

34.303

Acid Dissociation Constant (pKa)

30.51

Base Dissociation Constant (pKb)

8.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.82

8016-6917 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 8016-6917 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-6917?
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What is the minimum amount of 8016-6917 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6917
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6917
  • 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 8016-6917 available by request