J031-1712 Screening compound: 2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(furan-2-yl)methyl]acetamide

J031-1712 Screening compound: 2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(furan-2-yl)methyl]acetamide
J031-1712 Screening compound: 2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(furan-2-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-1712
2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(furan-2-yl)methyl]acetamide

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

J031-1712

Molecular Formula

C21H22N4O4S (C21 H22 N4 O4 S)

Compound Name

2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(furan-2-yl)methyl]acetamide

IUPAC name

2-{[4-cyclopropyl-5-(34-dihydro-2H-15-benzodioxepin-7-yl)-4H-124-triazol-3-yl]sulfanyl}-N-[(furan-2-yl)methyl]acetamide

SMILES

O=C(CSc1nnc(-c(cc2)cc3c2OCCCO3)n1C1CC1)NCc1ccco1

InChI

InChI=1S/C21H22N4O4S/c26-19(22-12-16-3-1-8-27-16)13-30-21-24-23-20(25(21)15-5-6-15)14-4-7-17-18(11-14)29-10-2-9-28-17/h1,3-4,7-8,11,15H,2,5-6,9-10,12-13H2,(H,22,26)

InChI Key

CSCXRNTXZKLCIH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27221053

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.921

Distribution Coefficient, logD

2.921

Water Solubility, LogSw

-3.34

Polar Surface Area

73.251

Acid Dissociation Constant (pKa)

13.11

Base Dissociation Constant (pKb)

2.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

J031-1712 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 compounds)

Voltage-Gated Ion Channel-Targeted Library (4740 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with J031-1712 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-1712?
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What is the minimum amount of J031-1712 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-1712
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-1712
  • 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 J031-1712 available by request