J031-0253 Screening compound: 2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1-methyl-1H-indol-3-yl)ethan-1-one

J031-0253 Screening compound: 2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1-methyl-1H-indol-3-yl)ethan-1-one
J031-0253 Screening compound: 2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1-methyl-1H-indol-3-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-0253
2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1-methyl-1H-indol-3-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

J031-0253

Molecular Formula

C24H24N4O4S (C24 H24 N4 O4 S)

Compound Name

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

IUPAC name

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

SMILES

Cn1c(cccc2)c2c(C(CSc2nnc(-c(cc3OCCCOc3c3)c3OC)n2C)=O)c1

InChI

InChI=1S/C24H24N4O4S/c1-27-13-17(15-7-4-5-8-18(15)27)19(29)14-33-24-26-25-23(28(24)2)16-11-21-22(12-20(16)30-3)32-10-6-9-31-21/h4-5,7-8,11-13H,6,9-10,14H2,1-3H3

InChI Key

BOTDCJAAUXVJSD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15078982

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.052

Distribution Coefficient, logD

3.052

Water Solubility, LogSw

-3.22

Polar Surface Area

64.642

Acid Dissociation Constant (pKa)

16.91

Base Dissociation Constant (pKb)

3.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.20

J031-0253 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Antibacterial Compounds Library (13827 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Infections
  • Immune system
  • animal
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J031-0253 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0253?
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What is the minimum amount of J031-0253 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0253
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0253
  • 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 J031-0253 available by request