8016-8428 Screening compound: N~1~-[(Z)-1-({[2-(1H-1,3-benzimidazol-2-yl)ethyl]amino}carbonyl)-2-(4-methoxyphenyl)-1-ethenyl]-4-isobutoxybenzamide

8016-8428 Screening compound: N~1~-[(Z)-1-({[2-(1H-1,3-benzimidazol-2-yl)ethyl]amino}carbonyl)-2-(4-methoxyphenyl)-1-ethenyl]-4-isobutoxybenzamide
8016-8428 Screening compound: N~1~-[(Z)-1-({[2-(1H-1,3-benzimidazol-2-yl)ethyl]amino}carbonyl)-2-(4-methoxyphenyl)-1-ethenyl]-4-isobutoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-8428
N~1~-[(Z)-1-({[2-(1H-1,3-benzimidazol-2-yl)ethyl]amino}carbonyl)-2-(4-methoxyphenyl)-1-ethenyl]-4-isobutoxybenzamide

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

8016-8428

Molecular Formula

C30H32N4O4 (C30 H32 N4 O4)

Compound Name

N~1~-[(Z)-1-({[2-(1H-1,3-benzimidazol-2-yl)ethyl]amino}carbonyl)-2-(4-methoxyphenyl)-1-ethenyl]-4-isobutoxybenzamide

IUPAC name

(2Z)-N-[2-(1H-13-benzodiazol-2-yl)ethyl]-3-(4-methoxyphenyl)-2-{[4-(2-methylpropoxy)phenyl]formamido}prop-2-enamide

SMILES

CC(C)COc(cc1)ccc1C(N/C(/C(NCCc1nc(cccc2)c2[nH]1)=O)=C\c(cc1)ccc1OC)=O

InChI

InChI=1S/C30H32N4O4/c1-20(2)19-38-24-14-10-22(11-15-24)29(35)34-27(18-21-8-12-23(37-3)13-9-21)30(36)31-17-16-28-32-25-6-4-5-7-26(25)33-28/h4-15,18,20H,16-17,19H2,1-3H3,(H,31,36)(H,32,33)(H,34,35)

InChI Key

WFFHONYMOIKOCY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05859628

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

512.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.024

Distribution Coefficient, logD

4.263

Water Solubility, LogSw

-4.50

Polar Surface Area

81.742

Acid Dissociation Constant (pKa)

6.72

Base Dissociation Constant (pKb)

4.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.33

8016-8428 in Drug Discovery

Included in Screening Libraries

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

CORONAVIRUS Library (20774 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:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8016-8428 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-8428?
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What is the minimum amount of 8016-8428 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-8428
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-8428
  • 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 8016-8428 available by request