K788-3213 Screening compound: 10-(2-fluorobenzyl)-N~8~-(1-methyl-3-phenylpropyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

K788-3213 Screening compound: 10-(2-fluorobenzyl)-N~8~-(1-methyl-3-phenylpropyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
K788-3213 Screening compound: 10-(2-fluorobenzyl)-N~8~-(1-methyl-3-phenylpropyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-3213
10-(2-fluorobenzyl)-N~8~-(1-methyl-3-phenylpropyl)-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

K788-3213

Molecular Formula

C31H27FN2O2S (C31 H27 FN2 O2 S)

Compound Name

10-(2-fluorobenzyl)-N~8~-(1-methyl-3-phenylpropyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

9-[(2-fluorophenyl)methyl]-10-oxo-N-(4-phenylbutan-2-yl)-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

CC(CCc1ccccc1)NC(c(cc1)cc(N2Cc(cccc3)c3F)c1Sc(cccc1)c1C2=O)=O

InChI

InChI=1S/C31H27FN2O2S/c1-21(15-16-22-9-3-2-4-10-22)33-30(35)23-17-18-29-27(19-23)34(20-24-11-5-7-13-26(24)32)31(36)25-12-6-8-14-28(25)37-29/h2-14,17-19,21H,15-16,20H2,1H3,(H,33,35)/t21-/m0/s1

InChI Key

MFDUYGBUBUSYEG-NRFANRHFSA-N

MDL Number (MFCD)

MFCD15104264

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

510.63

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.743

Distribution Coefficient, logD

6.743

Water Solubility, LogSw

-5.59

Polar Surface Area

39.255

Acid Dissociation Constant (pKa)

14.44

Base Dissociation Constant (pKb)

-2.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.10

K788-3213 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with K788-3213 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-3213?
Check Price and Availability of K788-3213, 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 K788-3213 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-3213
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-3213
  • 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 K788-3213 available by request