K786-3639 Screening compound: 10-(3-chlorobenzyl)-N~8~-[3-(ethyl-3-methylanilino)propyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

K786-3639 Screening compound: 10-(3-chlorobenzyl)-N~8~-[3-(ethyl-3-methylanilino)propyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
K786-3639 Screening compound: 10-(3-chlorobenzyl)-N~8~-[3-(ethyl-3-methylanilino)propyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K786-3639
10-(3-chlorobenzyl)-N~8~-[3-(ethyl-3-methylanilino)propyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-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

K786-3639

Molecular Formula

C33H32ClN3O2S (C33 H32 ClN3 O2 S)

Compound Name

10-(3-chlorobenzyl)-N~8~-[3-(ethyl-3-methylanilino)propyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

9-[(3-chlorophenyl)methyl]-N-{3-[ethyl(3-methylphenyl)amino]propyl}-10-oxo-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaene-6-carboxamide

SMILES

CCN(CCCNC(c(cc1)cc(N2Cc3cccc(Cl)c3)c1Sc(cccc1)c1C2=O)=O)c1cc(C)ccc1

InChI

InChI=1S/C33H32ClN3O2S/c1-3-36(27-12-6-9-23(2)19-27)18-8-17-35-32(38)25-15-16-31-29(21-25)37(22-24-10-7-11-26(34)20-24)33(39)28-13-4-5-14-30(28)40-31/h4-7,9-16,19-21H,3,8,17-18,22H2,1-2H3,(H,35,38)

InChI Key

MVDLIEIDGGXHDO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15100880

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

570.15

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.648

Distribution Coefficient, logD

7.620

Water Solubility, LogSw

-6.17

Polar Surface Area

42.645

Acid Dissociation Constant (pKa)

14.43

Base Dissociation Constant (pKb)

6.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.20

K786-3639 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with K786-3639 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K786-3639?
Check Price and Availability of K786-3639, 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 K786-3639 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K786-3639
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K786-3639
  • 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 K786-3639 available by request