K784-5616 Screening compound: methyl 4-[butyl(methyl)amino]-3-{[(4-phenoxyphenyl)carbamothioyl]amino}benzoate

K784-5616 Screening compound: methyl 4-[butyl(methyl)amino]-3-{[(4-phenoxyphenyl)carbamothioyl]amino}benzoate
K784-5616 Screening compound: methyl 4-[butyl(methyl)amino]-3-{[(4-phenoxyphenyl)carbamothioyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound K784-5616
methyl 4-[butyl(methyl)amino]-3-{[(4-phenoxyphenyl)carbamothioyl]amino}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

K784-5616

Molecular Formula

C26H29N3O3S (C26 H29 N3 O3 S)

Compound Name

methyl 4-[butyl(methyl)amino]-3-{[(4-phenoxyphenyl)carbamothioyl]amino}benzoate

IUPAC name

methyl 4-[butyl(methyl)amino]-3-{[(4-phenoxyphenyl)carbamothioyl]amino}benzoate

SMILES

CCCCN(C)c(ccc(C(OC)=O)c1)c1NC(Nc(cc1)ccc1Oc1ccccc1)=S

InChI

InChI=1S/C26H29N3O3S/c1-4-5-17-29(2)24-16-11-19(25(30)31-3)18-23(24)28-26(33)27-20-12-14-22(15-13-20)32-21-9-7-6-8-10-21/h6-16,18H,4-5,17H2,1-3H3,(H2,27,28,33)

InChI Key

RUJDJJJJCZCHEK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15098176

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.6

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.859

Distribution Coefficient, logD

6.858

Water Solubility, LogSw

-5.64

Polar Surface Area

49.188

Acid Dissociation Constant (pKa)

11.22

Base Dissociation Constant (pKb)

8.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

K784-5616 in Drug Discovery

Included in Screening Libraries

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with K784-5616 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K784-5616?
Check Price and Availability of K784-5616, 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 K784-5616 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K784-5616
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K784-5616
  • 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 K784-5616 available by request