S731-1468 Screening compound: N-cyclohexyl-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-1-carboxamide

S731-1468 Screening compound: N-cyclohexyl-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-1-carboxamide
S731-1468 Screening compound: N-cyclohexyl-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S731-1468
N-cyclohexyl-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-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

S731-1468

Molecular Formula

C29H44N6O3 (C29 H44 N6 O3)

Compound Name

N-cyclohexyl-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-1-carboxamide

IUPAC name

(9aR11R12aS)-N-cyclohexyl-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]-tetradecahydrocyclopenta[b]15-diazacycloundecane-1-carboxamide

SMILES

O=C([C@H](C[C@H]1C(NCCCCCC2)=O)C[C@@H]1N2C(NC1CCCCC1)=O)N(CC1)CCN1c1ncccc1

InChI

InChI=1S/C29H44N6O3/c36-27-24-20-22(28(37)34-18-16-33(17-19-34)26-12-6-8-13-30-26)21-25(24)35(15-9-2-1-7-14-31-27)29(38)32-23-10-4-3-5-11-23/h6,8,12-13,22-25H,1-5,7,9-11,14-21H2,(H,31,36)(H,32,38)/t22-,24+,25-/m0/s1

InChI Key

BZXVQBINVNAYRQ-CAOCKLPOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

524.71

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.570

Distribution Coefficient, logD

3.561

Water Solubility, LogSw

-3.45

Polar Surface Area

80.162

Acid Dissociation Constant (pKa)

13.33

Base Dissociation Constant (pKb)

5.71

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

72.41

S731-1468 in Drug Discovery

Included in Screening Libraries

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

Macrocycles Library (2450 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S731-1468 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S731-1468?
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What is the minimum amount of S731-1468 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S731-1468
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S731-1468
  • 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 S731-1468 available by request