J031-1012 Screening compound: (2E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide

J031-1012 Screening compound: (2E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide
J031-1012 Screening compound: (2E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-1012
(2E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide

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

J031-1012

Molecular Formula

C21H22FNO3 (C21 H22 FNO3)

Compound Name

(2E)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide

IUPAC name

(2E)-N-[1-(34-dihydro-2H-15-benzodioxepin-7-yl)propyl]-3-(2-fluorophenyl)prop-2-enamide

SMILES

CCC(c(cc1)cc2c1OCCCO2)NC(/C=C/c(cccc1)c1F)=O

InChI

InChI=1S/C21H22FNO3/c1-2-18(16-8-10-19-20(14-16)26-13-5-12-25-19)23-21(24)11-9-15-6-3-4-7-17(15)22/h3-4,6-11,14,18H,2,5,12-13H2,1H3,(H,23,24)/t18-/m0/s1

InChI Key

ALGYCKCDEMYFBE-SFHVURJKSA-N

MDL Number (MFCD)

MFCD27220855

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

355.41

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.825

Distribution Coefficient, logD

3.825

Water Solubility, LogSw

-3.88

Polar Surface Area

40.223

Acid Dissociation Constant (pKa)

14.10

Base Dissociation Constant (pKb)

2.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

J031-1012 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with J031-1012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-1012?
Check Price and Availability of J031-1012, 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 J031-1012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-1012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-1012
  • 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 J031-1012 available by request