K801-0379 Screening compound: ethyl 4-(2-{[(2,3,4-trimethoxyphenyl)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-amido)benzoate

K801-0379 Screening compound: ethyl 4-(2-{[(2,3,4-trimethoxyphenyl)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-amido)benzoate
K801-0379 Screening compound: ethyl 4-(2-{[(2,3,4-trimethoxyphenyl)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-amido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound K801-0379
ethyl 4-(2-{[(2,3,4-trimethoxyphenyl)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-amido)benzoate

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

K801-0379

Molecular Formula

C28H32N2O6S (C28 H32 N2 O6 S)

Compound Name

ethyl 4-(2-{[(2,3,4-trimethoxyphenyl)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-amido)benzoate

IUPAC name

ethyl 4-(2-{[(234-trimethoxyphenyl)methyl]amino}-4567-tetrahydro-1-benzothiophene-3-amido)benzoate

SMILES

CCOC(c(cc1)ccc1NC(c1c(NCc(ccc(OC)c2OC)c2OC)sc2c1CCCC2)=O)=O

InChI

InChI=1S/C28H32N2O6S/c1-5-36-28(32)17-10-13-19(14-11-17)30-26(31)23-20-8-6-7-9-22(20)37-27(23)29-16-18-12-15-21(33-2)25(35-4)24(18)34-3/h10-15,29H,5-9,16H2,1-4H3,(H,30,31)

InChI Key

KZZJFDFIROSALS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03452328

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

524.64

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.927

Distribution Coefficient, logD

5.926

Water Solubility, LogSw

-5.60

Polar Surface Area

77.097

Acid Dissociation Constant (pKa)

10.67

Base Dissociation Constant (pKb)

-2.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.70

K801-0379 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

Eccentric PPI Library (11937 compounds)

Lipid Metabolism Library (9174 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cardiovascular
  • Metabolic
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K801-0379 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K801-0379?
Check Price and Availability of K801-0379, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of K801-0379 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K801-0379
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K801-0379
  • 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 K801-0379 available by request