Y070-0866 Screening compound: ethyl 4-(2-{3-oxo-1-[(2E)-3-phenylprop-2-enoyl]-1,2,3,4-tetrahydroquinoxalin-2-yl}acetamido)benzoate

Y070-0866 Screening compound: ethyl 4-(2-{3-oxo-1-[(2E)-3-phenylprop-2-enoyl]-1,2,3,4-tetrahydroquinoxalin-2-yl}acetamido)benzoate
Y070-0866 Screening compound: ethyl 4-(2-{3-oxo-1-[(2E)-3-phenylprop-2-enoyl]-1,2,3,4-tetrahydroquinoxalin-2-yl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y070-0866
ethyl 4-(2-{3-oxo-1-[(2E)-3-phenylprop-2-enoyl]-1,2,3,4-tetrahydroquinoxalin-2-yl}acetamido)benzoate

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

Y070-0866

Molecular Formula

C28H25N3O5 (C28 H25 N3 O5)

Compound Name

ethyl 4-(2-{3-oxo-1-[(2E)-3-phenylprop-2-enoyl]-1,2,3,4-tetrahydroquinoxalin-2-yl}acetamido)benzoate

IUPAC name

ethyl 4-(2-{3-oxo-1-[(2E)-3-phenylprop-2-enoyl]-1234-tetrahydroquinoxalin-2-yl}acetamido)benzoate

SMILES

CCOC(c(cc1)ccc1NC(CC1N(C(/C=C/c2ccccc2)=O)c(cccc2)c2NC1=O)=O)=O

InChI

InChI=1S/C28H25N3O5/c1-2-36-28(35)20-13-15-21(16-14-20)29-25(32)18-24-27(34)30-22-10-6-7-11-23(22)31(24)26(33)17-12-19-8-4-3-5-9-19/h3-17,24H,2,18H2,1H3,(H,29,32)(H,30,34)/t24-/m0/s1

InChI Key

KCYPJZOVJYMULA-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD03212318

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.274

Distribution Coefficient, logD

4.271

Water Solubility, LogSw

-4.24

Polar Surface Area

82.736

Acid Dissociation Constant (pKa)

9.73

Base Dissociation Constant (pKb)

-0.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

14.30

Y070-0866 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 Y070-0866 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y070-0866?
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What is the minimum amount of Y070-0866 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y070-0866
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y070-0866
  • 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 Y070-0866 available by request