F405-0687 Screening compound: ethyl 2-[7,8-dimethyl-4-({[(2,4,6-trimethylphenyl)carbamoyl]methyl}sulfanyl)-1H-1,5-benzodiazepin-2-yl]acetate

F405-0687 Screening compound: ethyl 2-[7,8-dimethyl-4-({[(2,4,6-trimethylphenyl)carbamoyl]methyl}sulfanyl)-1H-1,5-benzodiazepin-2-yl]acetate
F405-0687 Screening compound: ethyl 2-[7,8-dimethyl-4-({[(2,4,6-trimethylphenyl)carbamoyl]methyl}sulfanyl)-1H-1,5-benzodiazepin-2-yl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound F405-0687
ethyl 2-[7,8-dimethyl-4-({[(2,4,6-trimethylphenyl)carbamoyl]methyl}sulfanyl)-1H-1,5-benzodiazepin-2-yl]acetate

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

F405-0687

Molecular Formula

C26H31N3O3S (C26 H31 N3 O3 S)

Compound Name

ethyl 2-[7,8-dimethyl-4-({[(2,4,6-trimethylphenyl)carbamoyl]methyl}sulfanyl)-1H-1,5-benzodiazepin-2-yl]acetate

IUPAC name

ethyl 2-[78-dimethyl-4-({[(246-trimethylphenyl)carbamoyl]methyl}sulfanyl)-1H-15-benzodiazepin-2-yl]acetate

SMILES

CCOC(CC1=CC(SCC(Nc2c(C)cc(C)cc2C)=O)=Nc(cc(C)c(C)c2)c2N1)=O

InChI

InChI=1S/C26H31N3O3S/c1-7-32-25(31)13-20-12-24(28-22-11-17(4)16(3)10-21(22)27-20)33-14-23(30)29-26-18(5)8-15(2)9-19(26)6/h8-12,27H,7,13-14H2,1-6H3,(H,29,30)

InChI Key

GCTZWLPAIURTBD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27125438

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.62

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.222

Distribution Coefficient, logD

5.222

Water Solubility, LogSw

-5.04

Polar Surface Area

63.088

Acid Dissociation Constant (pKa)

12.36

Base Dissociation Constant (pKb)

4.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.60

F405-0687 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with F405-0687 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F405-0687?
Check Price and Availability of F405-0687, 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 F405-0687 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F405-0687
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F405-0687
  • 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 F405-0687 available by request