3966-4511 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(2-phenylethynyl)benzamide

3966-4511 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(2-phenylethynyl)benzamide
3966-4511 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(2-phenylethynyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3966-4511
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(2-phenylethynyl)benzamide

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

3966-4511

Molecular Formula

C23H17NO3 (C23 H17 NO3)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(2-phenylethynyl)benzamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-4-(2-phenylethynyl)benzamide

SMILES

O=C(c(cc1)ccc1C#Cc1ccccc1)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C23H17NO3/c25-23(24-15-19-10-13-21-22(14-19)27-16-26-21)20-11-8-18(9-12-20)7-6-17-4-2-1-3-5-17/h1-5,8-14H,15-16H2,(H,24,25)

InChI Key

FHBCRXINBBRNND-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02210868

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

355.39

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

5.111

Distribution Coefficient, logD

5.111

Water Solubility, LogSw

-5.54

Polar Surface Area

41.496

Acid Dissociation Constant (pKa)

12.60

Base Dissociation Constant (pKb)

-3.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

3966-4511 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)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 3966-4511 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3966-4511?
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What is the minimum amount of 3966-4511 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3966-4511
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3966-4511
  • 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 3966-4511 available by request