K801-0546 Screening compound: N-(2-ethoxyphenyl)-6-methyl-2-{[(pyridin-4-yl)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

K801-0546 Screening compound: N-(2-ethoxyphenyl)-6-methyl-2-{[(pyridin-4-yl)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
K801-0546 Screening compound: N-(2-ethoxyphenyl)-6-methyl-2-{[(pyridin-4-yl)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K801-0546
N-(2-ethoxyphenyl)-6-methyl-2-{[(pyridin-4-yl)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-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

K801-0546

Molecular Formula

C24H27N3O2S (C24 H27 N3 O2 S)

Compound Name

N-(2-ethoxyphenyl)-6-methyl-2-{[(pyridin-4-yl)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

IUPAC name

N-(2-ethoxyphenyl)-6-methyl-2-{[(pyridin-4-yl)methyl]amino}-4567-tetrahydro-1-benzothiophene-3-carboxamide

SMILES

CCOc(cccc1)c1NC(c1c(NCc2ccncc2)sc2c1CCC(C)C2)=O

InChI

InChI=1S/C24H27N3O2S/c1-3-29-20-7-5-4-6-19(20)27-23(28)22-18-9-8-16(2)14-21(18)30-24(22)26-15-17-10-12-25-13-11-17/h4-7,10-13,16,26H,3,8-9,14-15H2,1-2H3,(H,27,28)/t16-/m1/s1

InChI Key

GAMCPJLYXMHYNQ-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD02938340

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.56

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.713

Distribution Coefficient, logD

4.710

Water Solubility, LogSw

-4.35

Polar Surface Area

49.220

Acid Dissociation Constant (pKa)

10.94

Base Dissociation Constant (pKb)

5.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

K801-0546 in Drug Discovery

Included in Screening Libraries

Angiogenesis library (14822 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 K801-0546 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K801-0546?
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What is the minimum amount of K801-0546 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K801-0546
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K801-0546
  • 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 K801-0546 available by request