D443-0133 Screening compound: N-(prop-2-en-1-yl)-1-benzoxepine-4-carboxamide

D443-0133 Screening compound: N-(prop-2-en-1-yl)-1-benzoxepine-4-carboxamide
D443-0133 Screening compound: N-(prop-2-en-1-yl)-1-benzoxepine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D443-0133
N-(prop-2-en-1-yl)-1-benzoxepine-4-carboxamide

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

D443-0133

Molecular Formula

C14H13NO2 (C14 H13 NO2)

Compound Name

N-(prop-2-en-1-yl)-1-benzoxepine-4-carboxamide

IUPAC name

N-(prop-2-en-1-yl)-1-benzoxepine-4-carboxamide

SMILES

C=CCNC(C1=Cc(cccc2)c2OC=C1)=O

InChI

InChI=1S/C14H13NO2/c1-2-8-15-14(16)12-7-9-17-13-6-4-3-5-11(13)10-12/h2-7,9-10H,1,8H2,(H,15,16)

InChI Key

GHVUETCBGRZNIO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09759952

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

227.26

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.572

Distribution Coefficient, logD

2.572

Water Solubility, LogSw

-2.85

Polar Surface Area

30.389

Acid Dissociation Constant (pKa)

13.52

Base Dissociation Constant (pKb)

1.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.10

D443-0133 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Epigenetic
  • PPI modulators
Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D443-0133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D443-0133?
Check Price and Availability of D443-0133, 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 D443-0133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D443-0133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D443-0133
  • 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 D443-0133 available by request