J031-1313 Screening compound: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2-[3-(2,2,2-trifluoroacetyl)-1H-indol-1-yl]acetamide

J031-1313 Screening compound: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2-[3-(2,2,2-trifluoroacetyl)-1H-indol-1-yl]acetamide
J031-1313 Screening compound: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2-[3-(2,2,2-trifluoroacetyl)-1H-indol-1-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-1313
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2-[3-(2,2,2-trifluoroacetyl)-1H-indol-1-yl]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

J031-1313

Molecular Formula

C24H23F3N2O4 (C24 H23 F3 N2 O4)

Compound Name

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2-[3-(2,2,2-trifluoroacetyl)-1H-indol-1-yl]acetamide

IUPAC name

N-[1-(34-dihydro-2H-15-benzodioxepin-7-yl)propyl]-2-[3-(222-trifluoroacetyl)-1H-indol-1-yl]acetamide

SMILES

CCC(c(cc1)cc2c1OCCCO2)NC(Cn1c(cccc2)c2c(C(C(F)(F)F)=O)c1)=O

InChI

InChI=1S/C24H23F3N2O4/c1-2-18(15-8-9-20-21(12-15)33-11-5-10-32-20)28-22(30)14-29-13-17(23(31)24(25,26)27)16-6-3-4-7-19(16)29/h3-4,6-9,12-13,18H,2,5,10-11,14H2,1H3,(H,28,30)/t18-/m0/s1

InChI Key

ZXKKQPVWZGYILK-SFHVURJKSA-N

MDL Number (MFCD)

MFCD27220935

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.978

Distribution Coefficient, logD

3.978

Water Solubility, LogSw

-3.94

Polar Surface Area

55.965

Acid Dissociation Constant (pKa)

14.75

Base Dissociation Constant (pKb)

0.56

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

J031-1313 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Agro:
  • Agro

References: we are preparing a list of scientific research reports with J031-1313 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-1313?
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What is the minimum amount of J031-1313 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-1313
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-1313
  • 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 J031-1313 available by request