S733-0447 Screening compound: 4-oxo-1-[(pyridin-4-yl)methyl]-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,5-diazacycloundecane-8-carboxamide

S733-0447 Screening compound: 4-oxo-1-[(pyridin-4-yl)methyl]-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,5-diazacycloundecane-8-carboxamide
S733-0447 Screening compound: 4-oxo-1-[(pyridin-4-yl)methyl]-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,5-diazacycloundecane-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S733-0447
4-oxo-1-[(pyridin-4-yl)methyl]-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,5-diazacycloundecane-8-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

S733-0447

Molecular Formula

C28H39N5O2 (C28 H39 N5 O2)

Compound Name

4-oxo-1-[(pyridin-4-yl)methyl]-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,5-diazacycloundecane-8-carboxamide

IUPAC name

4-oxo-1-[(pyridin-4-yl)methyl]-N-[3-(1234-tetrahydroquinolin-1-yl)propyl]-15-diazacycloundecane-8-carboxamide

SMILES

O=C(C(CCCN(Cc1ccncc1)CC1)CCNC1=O)NCCCN(CCC1)c2c1cccc2

InChI

InChI=1S/C28H39N5O2/c34-27-13-21-32(22-23-10-15-29-16-11-23)18-3-8-25(12-17-30-27)28(35)31-14-5-20-33-19-4-7-24-6-1-2-9-26(24)33/h1-2,6,9-11,15-16,25H,3-5,7-8,12-14,17-22H2,(H,30,34)(H,31,35)/t25-/m0/s1

InChI Key

JWTGBERTDYYPSV-VWLOTQADSA-N

MDL Number (MFCD)

MFCD30464253

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.65

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.305

Distribution Coefficient, logD

1.237

Water Solubility, LogSw

-1.77

Polar Surface Area

65.821

Acid Dissociation Constant (pKa)

14.20

Base Dissociation Constant (pKb)

6.63

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

53.57

S733-0447 in Drug Discovery

Included in Screening Libraries

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

Macrocycles Library (2450 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Nervous system
Targets:
  • GPCR
  • Ion Channels

References: we are preparing a list of scientific research reports with S733-0447 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S733-0447?
Check Price and Availability of S733-0447, 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 S733-0447 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S733-0447
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S733-0447
  • 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 S733-0447 available by request