S791-0820 Screening compound: N~1~-isobutyl-5-oxo-7-phenyl-8-(4-pyridylmethyl)-1,4,8-triazacycloundecane-1-carboxamide

S791-0820 Screening compound: N~1~-isobutyl-5-oxo-7-phenyl-8-(4-pyridylmethyl)-1,4,8-triazacycloundecane-1-carboxamide
S791-0820 Screening compound: N~1~-isobutyl-5-oxo-7-phenyl-8-(4-pyridylmethyl)-1,4,8-triazacycloundecane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S791-0820
N~1~-isobutyl-5-oxo-7-phenyl-8-(4-pyridylmethyl)-1,4,8-triazacycloundecane-1-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

S791-0820

Molecular Formula

C25H35N5O2 (C25 H35 N5 O2)

Compound Name

N~1~-isobutyl-5-oxo-7-phenyl-8-(4-pyridylmethyl)-1,4,8-triazacycloundecane-1-carboxamide

IUPAC name

N-(2-methylpropyl)-5-oxo-7-phenyl-8-[(pyridin-4-yl)methyl]-148-triazacycloundecane-1-carboxamide

SMILES

CC(C)CNC(N(CCCN(Cc1ccncc1)C(C1)c2ccccc2)CCNC1=O)=O

InChI

InChI=1S/C25H35N5O2/c1-20(2)18-28-25(32)29-14-6-15-30(19-21-9-11-26-12-10-21)23(17-24(31)27-13-16-29)22-7-4-3-5-8-22/h3-5,7-12,20,23H,6,13-19H2,1-2H3,(H,27,31)(H,28,32)/t23-/m0/s1

InChI Key

MKQPXYCXEMKGIS-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD30463715

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.59

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.675

Distribution Coefficient, logD

1.651

Water Solubility, LogSw

-1.82

Polar Surface Area

65.213

Acid Dissociation Constant (pKa)

13.90

Base Dissociation Constant (pKb)

6.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.00

S791-0820 in Drug Discovery

Included in Screening Libraries

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

Macrocycles Library (2450 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S791-0820 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S791-0820?
Check Price and Availability of S791-0820, 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 S791-0820 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S791-0820
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S791-0820
  • 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 S791-0820 available by request