K413-0451 Screening compound: 2-({1-[(2-chlorophenyl)methyl]-1H-indol-3-yl}sulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

K413-0451 Screening compound: 2-({1-[(2-chlorophenyl)methyl]-1H-indol-3-yl}sulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
K413-0451 Screening compound: 2-({1-[(2-chlorophenyl)methyl]-1H-indol-3-yl}sulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K413-0451
2-({1-[(2-chlorophenyl)methyl]-1H-indol-3-yl}sulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

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

K413-0451

Molecular Formula

C25H21ClN2O3S (C25 H21 ClN2 O3 S)

Compound Name

2-({1-[(2-chlorophenyl)methyl]-1H-indol-3-yl}sulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

IUPAC name

2-({1-[(2-chlorophenyl)methyl]-1H-indol-3-yl}sulfanyl)-N-(23-dihydro-14-benzodioxin-6-yl)acetamide

SMILES

O=C(CSc1cn(Cc(cccc2)c2Cl)c2c1cccc2)Nc(cc1)cc2c1OCCO2

InChI

InChI=1S/C25H21ClN2O3S/c26-20-7-3-1-5-17(20)14-28-15-24(19-6-2-4-8-21(19)28)32-16-25(29)27-18-9-10-22-23(13-18)31-12-11-30-22/h1-10,13,15H,11-12,14,16H2,(H,27,29)

InChI Key

BJDLQCFVVPXDPC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04453576

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.97

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.587

Distribution Coefficient, logD

4.587

Water Solubility, LogSw

-4.65

Polar Surface Area

40.671

Acid Dissociation Constant (pKa)

11.36

Base Dissociation Constant (pKb)

0.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

K413-0451 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K413-0451 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K413-0451?
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What is the minimum amount of K413-0451 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K413-0451
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K413-0451
  • 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 K413-0451 available by request