C799-0044 Screening compound: N-(10-benzyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)-N'-(2-methoxybenzyl)urea

C799-0044 Screening compound: N-(10-benzyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)-N'-(2-methoxybenzyl)urea
C799-0044 Screening compound: N-(10-benzyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)-N'-(2-methoxybenzyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C799-0044
N-(10-benzyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)-N'-(2-methoxybenzyl)urea

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

C799-0044

Molecular Formula

C29H25N3O3S (C29 H25 N3 O3 S)

Compound Name

N-(10-benzyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)-N'-(2-methoxybenzyl)urea

IUPAC name

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

SMILES

COc1c(CNC(Nc(cc2)cc(N3Cc4ccccc4)c2Sc(cccc2)c2C3=O)=O)cccc1

InChI

InChI=1S/C29H25N3O3S/c1-35-25-13-7-5-11-21(25)18-30-29(34)31-22-15-16-27-24(17-22)32(19-20-9-3-2-4-10-20)28(33)23-12-6-8-14-26(23)36-27/h2-17H,18-19H2,1H3,(H2,30,31,34)

InChI Key

FUJJNOLWHDSENI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14799348

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.6

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.326

Distribution Coefficient, logD

6.326

Water Solubility, LogSw

-5.49

Polar Surface Area

56.656

Acid Dissociation Constant (pKa)

13.56

Base Dissociation Constant (pKb)

-0.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.30

C799-0044 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Antibacterial Compounds Library (13827 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Infections
  • Immune system
  • animal
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C799-0044 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C799-0044?
Check Price and Availability of C799-0044, 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 C799-0044 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C799-0044
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C799-0044
  • 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 C799-0044 available by request