D547-0027 Screening compound: 7-methyl-N-[4-(propan-2-yl)phenyl]-1-benzoxepine-4-carboxamide

D547-0027 Screening compound: 7-methyl-N-[4-(propan-2-yl)phenyl]-1-benzoxepine-4-carboxamide
D547-0027 Screening compound: 7-methyl-N-[4-(propan-2-yl)phenyl]-1-benzoxepine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D547-0027
7-methyl-N-[4-(propan-2-yl)phenyl]-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

D547-0027

Molecular Formula

C21H21NO2 (C21 H21 NO2)

Compound Name

7-methyl-N-[4-(propan-2-yl)phenyl]-1-benzoxepine-4-carboxamide

IUPAC name

7-methyl-N-[4-(propan-2-yl)phenyl]-1-benzoxepine-4-carboxamide

SMILES

CC(C)c(cc1)ccc1NC(C1=Cc(cc(C)cc2)c2OC=C1)=O

InChI

InChI=1S/C21H21NO2/c1-14(2)16-5-7-19(8-6-16)22-21(23)17-10-11-24-20-9-4-15(3)12-18(20)13-17/h4-14H,1-3H3,(H,22,23)

InChI Key

AYHGNZDIKULMBP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12967585

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

319.4

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

5.774

Distribution Coefficient, logD

5.774

Water Solubility, LogSw

-5.53

Polar Surface Area

28.954

Acid Dissociation Constant (pKa)

12.24

Base Dissociation Constant (pKb)

1.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

D547-0027 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with D547-0027 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D547-0027?
Check Price and Availability of D547-0027, 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 D547-0027 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D547-0027
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D547-0027
  • 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 D547-0027 available by request