C125-1142 Screening compound: 2-[4-(diethylamino)benzamido]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

C125-1142 Screening compound: 2-[4-(diethylamino)benzamido]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
C125-1142 Screening compound: 2-[4-(diethylamino)benzamido]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C125-1142
2-[4-(diethylamino)benzamido]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

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

C125-1142

Molecular Formula

C29H28N4O5 (C29 H28 N4 O5)

Compound Name

2-[4-(diethylamino)benzamido]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

IUPAC name

2-[4-(diethylamino)benzamido]-N-(23-dihydro-14-benzodioxin-6-yl)-1-oxo-12-dihydroisoquinoline-4-carboxamide

SMILES

CCN(CC)c(cc1)ccc1C(NN(C=C(C(Nc(cc1)cc2c1OCCO2)=O)c1c2cccc1)C2=O)=O

InChI

InChI=1S/C29H28N4O5/c1-3-32(4-2)21-12-9-19(10-13-21)27(34)31-33-18-24(22-7-5-6-8-23(22)29(33)36)28(35)30-20-11-14-25-26(17-20)38-16-15-37-25/h5-14,17-18H,3-4,15-16H2,1-2H3,(H,30,35)(H,31,34)

InChI Key

VPDKWPXDBRANMP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14720993

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

512.57

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.746

Distribution Coefficient, logD

2.653

Water Solubility, LogSw

-3.49

Polar Surface Area

83.712

Acid Dissociation Constant (pKa)

8.04

Base Dissociation Constant (pKb)

8.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.70

C125-1142 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 C125-1142 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C125-1142?
Check Price and Availability of C125-1142, 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 C125-1142 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C125-1142
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C125-1142
  • 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 C125-1142 available by request