J031-2396 Screening compound: butyl 4-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-amido)benzoate

J031-2396 Screening compound: butyl 4-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-amido)benzoate
J031-2396 Screening compound: butyl 4-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-amido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-2396
butyl 4-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-amido)benzoate

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

J031-2396

Molecular Formula

C22H25NO5 (C22 H25 NO5)

Compound Name

butyl 4-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-amido)benzoate

IUPAC name

butyl 4-(8-methyl-34-dihydro-2H-15-benzodioxepine-7-amido)benzoate

SMILES

CCCCOC(c(cc1)ccc1NC(c1c(C)cc2OCCCOc2c1)=O)=O

InChI

InChI=1S/C22H25NO5/c1-3-4-10-28-22(25)16-6-8-17(9-7-16)23-21(24)18-14-20-19(13-15(18)2)26-11-5-12-27-20/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,23,24)

InChI Key

RKGSRMHOJICQLC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27221330

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.463

Distribution Coefficient, logD

4.461

Water Solubility, LogSw

-4.35

Polar Surface Area

60.532

Acid Dissociation Constant (pKa)

9.89

Base Dissociation Constant (pKb)

-2.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

J031-2396 in Drug Discovery

Included in Screening Libraries

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

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with J031-2396 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-2396?
Check Price and Availability of J031-2396, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of J031-2396 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-2396
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-2396
  • 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 J031-2396 available by request