C799-0079 Screening compound: N-(10-benzyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)-N'-isopentylurea

C799-0079 Screening compound: N-(10-benzyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)-N'-isopentylurea
C799-0079 Screening compound: N-(10-benzyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)-N'-isopentylurea alternative view

Chemical Structure Depiction of ChemDiv screening compound C799-0079
N-(10-benzyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)-N'-isopentylurea

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

C799-0079

Molecular Formula

C26H27N3O2S (C26 H27 N3 O2 S)

Compound Name

N-(10-benzyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)-N'-isopentylurea

IUPAC name

1-{9-benzyl-10-oxo-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaen-6-yl}-3-(3-methylbutyl)urea

SMILES

CC(C)CCNC(Nc(cc1)cc(N2Cc3ccccc3)c1Sc(cccc1)c1C2=O)=O

InChI

InChI=1S/C26H27N3O2S/c1-18(2)14-15-27-26(31)28-20-12-13-24-22(16-20)29(17-19-8-4-3-5-9-19)25(30)21-10-6-7-11-23(21)32-24/h3-13,16,18H,14-15,17H2,1-2H3,(H2,27,28,31)

InChI Key

PKZKUPHGVGSGRH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14799358

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.59

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.373

Distribution Coefficient, logD

6.373

Water Solubility, LogSw

-5.50

Polar Surface Area

49.139

Acid Dissociation Constant (pKa)

13.33

Base Dissociation Constant (pKb)

1.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

C799-0079 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

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

CNS targets activity set (6557 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Anti-HIV1 Library (19540 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C799-0079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C799-0079?
Check Price and Availability of C799-0079, 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 C799-0079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C799-0079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C799-0079
  • 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 C799-0079 available by request