8015-8587 Screening compound: N~1~-[(Z)-1-({[2-(1H-1,3-benzimidazol-2-yl)ethyl]amino}carbonyl)-2-(1,3-benzodioxol-5-yl)-1-ethenyl]benzamide

8015-8587 Screening compound: N~1~-[(Z)-1-({[2-(1H-1,3-benzimidazol-2-yl)ethyl]amino}carbonyl)-2-(1,3-benzodioxol-5-yl)-1-ethenyl]benzamide
8015-8587 Screening compound: N~1~-[(Z)-1-({[2-(1H-1,3-benzimidazol-2-yl)ethyl]amino}carbonyl)-2-(1,3-benzodioxol-5-yl)-1-ethenyl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8015-8587
N~1~-[(Z)-1-({[2-(1H-1,3-benzimidazol-2-yl)ethyl]amino}carbonyl)-2-(1,3-benzodioxol-5-yl)-1-ethenyl]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

8015-8587

Molecular Formula

C26H22N4O4 (C26 H22 N4 O4)

Compound Name

N~1~-[(Z)-1-({[2-(1H-1,3-benzimidazol-2-yl)ethyl]amino}carbonyl)-2-(1,3-benzodioxol-5-yl)-1-ethenyl]benzamide

IUPAC name

(2Z)-N-[2-(1H-13-benzodiazol-2-yl)ethyl]-3-(2H-13-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamide

SMILES

O=C(/C(/NC(c1ccccc1)=O)=C/c(cc1)cc2c1OCO2)NCCc1nc(cccc2)c2[nH]1

InChI

InChI=1S/C26H22N4O4/c31-25(18-6-2-1-3-7-18)30-21(14-17-10-11-22-23(15-17)34-16-33-22)26(32)27-13-12-24-28-19-8-4-5-9-20(19)29-24/h1-11,14-15H,12-13,16H2,(H,27,32)(H,28,29)(H,30,31)

InChI Key

ZZXKSLJTOMRCED-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04073265

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.551

Distribution Coefficient, logD

2.790

Water Solubility, LogSw

-3.90

Polar Surface Area

83.815

Acid Dissociation Constant (pKa)

6.72

Base Dissociation Constant (pKb)

4.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.54

8015-8587 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8015-8587 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8015-8587?
Check Price and Availability of 8015-8587, 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 8015-8587 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8015-8587
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8015-8587
  • 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 8015-8587 available by request