C033-0452 Screening compound: N~4~-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-(2-methoxyphenyl)-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide

C033-0452 Screening compound: N~4~-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-(2-methoxyphenyl)-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide
C033-0452 Screening compound: N~4~-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-(2-methoxyphenyl)-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C033-0452
N~4~-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-(2-methoxyphenyl)-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide

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

C033-0452

Molecular Formula

C27H23N3O6 (C27 H23 N3 O6)

Compound Name

N~4~-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2-(2-methoxyphenyl)-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide

IUPAC name

n/a

SMILES

COc(cccc1)c1N(C=C(C(NCC(Nc(cc1)cc2c1OCCO2)=O)=O)c1c2cccc1)C2=O

InChI

InChI=1S/C27H23N3O6/c1-34-22-9-5-4-8-21(22)30-16-20(18-6-2-3-7-19(18)27(30)33)26(32)28-15-25(31)29-17-10-11-23-24(14-17)36-13-12-35-23/h2-11,14,16H,12-13,15H2,1H3,(H,28,32)(H,29,31)

InChI Key

OPFJPAZOCKZJMD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14713670

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

485.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.929

Distribution Coefficient, logD

1.929

Water Solubility, LogSw

-2.87

Polar Surface Area

86.470

Acid Dissociation Constant (pKa)

11.53

Base Dissociation Constant (pKb)

1.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.80

C033-0452 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with C033-0452 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C033-0452?
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What is the minimum amount of C033-0452 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C033-0452
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C033-0452
  • 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 C033-0452 available by request