J031-1643 Screening compound: 1-(2-methyl-1H-indol-3-yl)-2-{[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

J031-1643 Screening compound: 1-(2-methyl-1H-indol-3-yl)-2-{[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
J031-1643 Screening compound: 1-(2-methyl-1H-indol-3-yl)-2-{[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-1643
1-(2-methyl-1H-indol-3-yl)-2-{[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}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

J031-1643

Molecular Formula

C24H24N4O3S (C24 H24 N4 O3 S)

Compound Name

1-(2-methyl-1H-indol-3-yl)-2-{[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

IUPAC name

1-(2-methyl-1H-indol-3-yl)-2-{[4-methyl-5-(8-methyl-34-dihydro-2H-15-benzodioxepin-7-yl)-4H-124-triazol-3-yl]sulfanyl}ethan-1-one

SMILES

Cc1c(C(CSc2nnc(-c3c(C)cc4OCCCOc4c3)n2C)=O)c(cccc2)c2[nH]1

InChI

InChI=1S/C24H24N4O3S/c1-14-11-20-21(31-10-6-9-30-20)12-17(14)23-26-27-24(28(23)3)32-13-19(29)22-15(2)25-18-8-5-4-7-16(18)22/h4-5,7-8,11-12,25H,6,9-10,13H2,1-3H3

InChI Key

XQDPFQLOLPFQPR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27221046

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.496

Distribution Coefficient, logD

3.496

Water Solubility, LogSw

-4.06

Polar Surface Area

64.378

Acid Dissociation Constant (pKa)

16.60

Base Dissociation Constant (pKb)

3.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.20

J031-1643 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-Inflammatory Library (24602 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J031-1643 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-1643?
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What is the minimum amount of J031-1643 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-1643
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-1643
  • 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 J031-1643 available by request