3158-0626 Screening compound: N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

3158-0626 Screening compound: N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
3158-0626 Screening compound: N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3158-0626
N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-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

3158-0626

Molecular Formula

C23H20N4O4 (C23 H20 N4 O4)

Compound Name

N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

IUPAC name

N-[2-(4-ethoxyphenyl)-2H-123-benzotriazol-5-yl]-23-dihydro-14-benzodioxine-6-carboxamide

SMILES

CCOc(cc1)ccc1-n1nc(cc(cc2)NC(c(cc3)cc4c3OCCO4)=O)c2n1

InChI

InChI=1S/C23H20N4O4/c1-2-29-18-7-5-17(6-8-18)27-25-19-9-4-16(14-20(19)26-27)24-23(28)15-3-10-21-22(13-15)31-12-11-30-21/h3-10,13-14H,2,11-12H2,1H3,(H,24,28)

InChI Key

JASVJCHFNVRDID-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01783994

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.726

Distribution Coefficient, logD

3.724

Water Solubility, LogSw

-4.02

Polar Surface Area

70.311

Acid Dissociation Constant (pKa)

9.77

Base Dissociation Constant (pKb)

-0.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.40

3158-0626 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anticancer Library (62698 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 3158-0626 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3158-0626?
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What is the minimum amount of 3158-0626 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3158-0626
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3158-0626
  • 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 3158-0626 available by request