C799-0081 Screening compound: N~1~-(10-benzyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)-1-azepanecarboxamide

C799-0081 Screening compound: N~1~-(10-benzyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)-1-azepanecarboxamide
C799-0081 Screening compound: N~1~-(10-benzyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)-1-azepanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C799-0081
N~1~-(10-benzyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)-1-azepanecarboxamide

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

C799-0081

Molecular Formula

C27H27N3O2S (C27 H27 N3 O2 S)

Compound Name

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

IUPAC name

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

SMILES

O=C(Nc(cc1)cc(N2Cc3ccccc3)c1Sc(cccc1)c1C2=O)N1CCCCCC1

InChI

InChI=1S/C27H27N3O2S/c31-26-22-12-6-7-13-24(22)33-25-15-14-21(28-27(32)29-16-8-1-2-9-17-29)18-23(25)30(26)19-20-10-4-3-5-11-20/h3-7,10-15,18H,1-2,8-9,16-17,19H2,(H,28,32)

InChI Key

WMRAVAPTYUIPIJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14799360

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.6

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.175

Distribution Coefficient, logD

6.175

Water Solubility, LogSw

-5.87

Polar Surface Area

41.201

Acid Dissociation Constant (pKa)

13.53

Base Dissociation Constant (pKb)

2.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

C799-0081 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C799-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C799-0081?
Check Price and Availability of C799-0081, 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 C799-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C799-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C799-0081
  • 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 C799-0081 available by request