8005-0431 Screening compound: (E)-N-[2-methyl-4-({3-methyl-4-[(E)-{[4-(2-phenylethynyl)phenyl]methylidene}amino]phenyl}methyl)phenyl]-1-[4-(2-phenylethynyl)phenyl]methanimine

8005-0431 Screening compound: (E)-N-[2-methyl-4-({3-methyl-4-[(E)-{[4-(2-phenylethynyl)phenyl]methylidene}amino]phenyl}methyl)phenyl]-1-[4-(2-phenylethynyl)phenyl]methanimine
8005-0431 Screening compound: (E)-N-[2-methyl-4-({3-methyl-4-[(E)-{[4-(2-phenylethynyl)phenyl]methylidene}amino]phenyl}methyl)phenyl]-1-[4-(2-phenylethynyl)phenyl]methanimine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-0431
(E)-N-[2-methyl-4-({3-methyl-4-[(E)-{[4-(2-phenylethynyl)phenyl]methylidene}amino]phenyl}methyl)phenyl]-1-[4-(2-phenylethynyl)phenyl]methanimine

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

8005-0431

Molecular Formula

C45H34N2 (C45 H34 N2)

Compound Name

(E)-N-[2-methyl-4-({3-methyl-4-[(E)-{[4-(2-phenylethynyl)phenyl]methylidene}amino]phenyl}methyl)phenyl]-1-[4-(2-phenylethynyl)phenyl]methanimine

IUPAC name

(E)-N-[2-methyl-4-({3-methyl-4-[(E)-{[4-(2-phenylethynyl)phenyl]methylidene}amino]phenyl}methyl)phenyl]-1-[4-(2-phenylethynyl)phenyl]methanimine

SMILES

Cc(cc(Cc(cc1)cc(C)c1/N=C/c(cc1)ccc1C#Cc1ccccc1)cc1)c1/N=C/c(cc1)ccc1C#Cc1ccccc1

InChI

InChI=1S/C45H34N2/c1-34-29-42(25-27-44(34)46-32-40-21-17-38(18-22-40)15-13-36-9-5-3-6-10-36)31-43-26-28-45(35(2)30-43)47-33-41-23-19-39(20-24-41)16-14-37-11-7-4-8-12-37/h3-12,17-30,32-33H,31H2,1-2H3

InChI Key

SWQZXKQRPNEERV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00303802

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

602.78

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

12.455

Distribution Coefficient, logD

12.454

Water Solubility, LogSw

-5.95

Polar Surface Area

14.283

Acid Dissociation Constant (pKa)

26.93

Base Dissociation Constant (pKb)

4.64

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.70

8005-0431 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8005-0431 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-0431?
Check Price and Availability of 8005-0431, 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 8005-0431 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-0431
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-0431
  • 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 8005-0431 available by request