8015-6831 Screening compound: N~1~-[(Z)-1-({[2-(1H-1,3-benzimidazol-2-yl)ethyl]amino}carbonyl)-2-(1,3-benzodioxol-5-yl)-1-ethenyl]-2,4-dichlorobenzamide

8015-6831 Screening compound: N~1~-[(Z)-1-({[2-(1H-1,3-benzimidazol-2-yl)ethyl]amino}carbonyl)-2-(1,3-benzodioxol-5-yl)-1-ethenyl]-2,4-dichlorobenzamide
8015-6831 Screening compound: N~1~-[(Z)-1-({[2-(1H-1,3-benzimidazol-2-yl)ethyl]amino}carbonyl)-2-(1,3-benzodioxol-5-yl)-1-ethenyl]-2,4-dichlorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8015-6831
N~1~-[(Z)-1-({[2-(1H-1,3-benzimidazol-2-yl)ethyl]amino}carbonyl)-2-(1,3-benzodioxol-5-yl)-1-ethenyl]-2,4-dichlorobenzamide

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

8015-6831

Molecular Formula

C26H20Cl2N4O4 (C26 H20 Cl2 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]-2,4-dichlorobenzamide

IUPAC name

(2Z)-N-[2-(1H-13-benzodiazol-2-yl)ethyl]-3-(2H-13-benzodioxol-5-yl)-2-[(24-dichlorophenyl)formamido]prop-2-enamide

SMILES

O=C(/C(/NC(c(ccc(Cl)c1)c1Cl)=O)=C/c(cc1)cc2c1OCO2)NCCc1nc(cccc2)c2[nH]1

InChI

InChI=1S/C26H20Cl2N4O4/c27-16-6-7-17(18(28)13-16)25(33)32-21(11-15-5-8-22-23(12-15)36-14-35-22)26(34)29-10-9-24-30-19-3-1-2-4-20(19)31-24/h1-8,11-13H,9-10,14H2,(H,29,34)(H,30,31)(H,32,33)

InChI Key

LLWHYTJSWHHFHS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04160759

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

523.37

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

4.832

Distribution Coefficient, logD

2.273

Water Solubility, LogSw

-5.14

Polar Surface Area

83.815

Acid Dissociation Constant (pKa)

4.84

Base Dissociation Constant (pKb)

4.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.54

8015-6831 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8015-6831 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8015-6831?
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What is the minimum amount of 8015-6831 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8015-6831
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8015-6831
  • 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 8015-6831 available by request