D100-0006 Screening compound: (2E)-N-(1,2-benzoxazol-3-yl)-3-phenylprop-2-enamide

D100-0006 Screening compound: (2E)-N-(1,2-benzoxazol-3-yl)-3-phenylprop-2-enamide
D100-0006 Screening compound: (2E)-N-(1,2-benzoxazol-3-yl)-3-phenylprop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D100-0006
(2E)-N-(1,2-benzoxazol-3-yl)-3-phenylprop-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

D100-0006

Molecular Formula

C16H12N2O2 (C16 H12 N2 O2)

Compound Name

(2E)-N-(1,2-benzoxazol-3-yl)-3-phenylprop-2-enamide

IUPAC name

(2E)-N-(12-benzoxazol-3-yl)-3-phenylprop-2-enamide

SMILES

O=C(/C=C/c1ccccc1)Nc1noc2c1cccc2

InChI

InChI=1S/C16H12N2O2/c19-15(11-10-12-6-2-1-3-7-12)17-16-13-8-4-5-9-14(13)20-18-16/h1-11H,(H,17,18,19)

InChI Key

WNFQWVXIEZYWNZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08362421

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

264.28

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.965

Distribution Coefficient, logD

3.963

Water Solubility, LogSw

-4.36

Polar Surface Area

45.185

Acid Dissociation Constant (pKa)

9.81

Base Dissociation Constant (pKb)

1.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

D100-0006 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments
Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with D100-0006 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D100-0006?
Check Price and Availability of D100-0006, 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 D100-0006 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D100-0006
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D100-0006
  • 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 D100-0006 available by request