8017-8496 Screening compound: 2-({5-[(1,3-benzodioxol-5-yloxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(2,3-dihydro-1H-indol-1-yl)-1-ethanone

8017-8496 Screening compound: 2-({5-[(1,3-benzodioxol-5-yloxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(2,3-dihydro-1H-indol-1-yl)-1-ethanone
8017-8496 Screening compound: 2-({5-[(1,3-benzodioxol-5-yloxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(2,3-dihydro-1H-indol-1-yl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-8496
2-({5-[(1,3-benzodioxol-5-yloxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(2,3-dihydro-1H-indol-1-yl)-1-ethanone

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

8017-8496

Molecular Formula

C21H20N4O4S (C21 H20 N4 O4 S)

Compound Name

2-({5-[(1,3-benzodioxol-5-yloxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(2,3-dihydro-1H-indol-1-yl)-1-ethanone

IUPAC name

2-({5-[(2H-13-benzodioxol-5-yloxy)methyl]-4-methyl-4H-124-triazol-3-yl}sulfanyl)-1-(23-dihydro-1H-indol-1-yl)ethan-1-one

SMILES

Cn1c(SCC(N(CC2)c3c2cccc3)=O)nnc1COc(cc1)cc2c1OCO2

InChI

InChI=1S/C21H20N4O4S/c1-24-19(11-27-15-6-7-17-18(10-15)29-13-28-17)22-23-21(24)30-12-20(26)25-9-8-14-4-2-3-5-16(14)25/h2-7,10H,8-9,11-13H2,1H3

InChI Key

AIZYVLKFPSYJCJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06618695

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.468

Distribution Coefficient, logD

2.468

Water Solubility, LogSw

-2.81

Polar Surface Area

66.065

Acid Dissociation Constant (pKa)

18.39

Base Dissociation Constant (pKb)

0.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.57

8017-8496 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8017-8496 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8017-8496 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-8496
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-8496
  • 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 8017-8496 available by request