K413-0073 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({1-[(3-fluorophenyl)methyl]-1H-indol-3-yl}sulfanyl)acetamide

K413-0073 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({1-[(3-fluorophenyl)methyl]-1H-indol-3-yl}sulfanyl)acetamide
K413-0073 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({1-[(3-fluorophenyl)methyl]-1H-indol-3-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K413-0073
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({1-[(3-fluorophenyl)methyl]-1H-indol-3-yl}sulfanyl)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

K413-0073

Molecular Formula

C27H27FN2O3S (C27 H27 FN2 O3 S)

Compound Name

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({1-[(3-fluorophenyl)methyl]-1H-indol-3-yl}sulfanyl)acetamide

IUPAC name

N-[2-(34-dimethoxyphenyl)ethyl]-2-({1-[(3-fluorophenyl)methyl]-1H-indol-3-yl}sulfanyl)acetamide

SMILES

COc(ccc(CCNC(CSc1cn(Cc2cc(F)ccc2)c2c1cccc2)=O)c1)c1OC

InChI

InChI=1S/C27H27FN2O3S/c1-32-24-11-10-19(15-25(24)33-2)12-13-29-27(31)18-34-26-17-30(23-9-4-3-8-22(23)26)16-20-6-5-7-21(28)14-20/h3-11,14-15,17H,12-13,16,18H2,1-2H3,(H,29,31)

InChI Key

OYGWXKDZISJQQT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04453373

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

478.59

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.061

Distribution Coefficient, logD

4.061

Water Solubility, LogSw

-4.09

Polar Surface Area

41.273

Acid Dissociation Constant (pKa)

14.53

Base Dissociation Constant (pKb)

-0.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

K413-0073 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with K413-0073 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K413-0073?
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What is the minimum amount of K413-0073 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K413-0073
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K413-0073
  • 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 K413-0073 available by request