S731-1308 Screening compound: 3-{9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-1-carbonyl}benzonitrile

S731-1308 Screening compound: 3-{9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-1-carbonyl}benzonitrile
S731-1308 Screening compound: 3-{9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-1-carbonyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S731-1308
3-{9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-1-carbonyl}benzonitrile

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

S731-1308

Molecular Formula

C30H36N6O3 (C30 H36 N6 O3)

Compound Name

3-{9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-1-carbonyl}benzonitrile

IUPAC name

3-[(9aR11R12aS)-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]-tetradecahydrocyclopenta[b]15-diazacycloundecane-1-carbonyl]benzonitrile

SMILES

N#Cc1cccc(C(N(CCCCCCN2)[C@@H](C[C@@H](C3)C(N(CC4)CCN4c4ncccc4)=O)[C@@H]3C2=O)=O)c1

InChI

InChI=1S/C30H36N6O3/c31-21-22-8-7-9-23(18-22)30(39)36-13-6-2-1-4-12-33-28(37)25-19-24(20-26(25)36)29(38)35-16-14-34(15-17-35)27-10-3-5-11-32-27/h3,5,7-11,18,24-26H,1-2,4,6,12-17,19-20H2,(H,33,37)/t24-,25+,26-/m0/s1

InChI Key

QHPVOKVSOSCJQV-NXCFDTQHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

528.65

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.583

Distribution Coefficient, logD

2.574

Water Solubility, LogSw

-3.04

Polar Surface Area

87.350

Acid Dissociation Constant (pKa)

13.33

Base Dissociation Constant (pKb)

5.71

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

50.00

S731-1308 in Drug Discovery

Included in Screening Libraries

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

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

References: we are preparing a list of scientific research reports with S731-1308 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S731-1308?
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What is the minimum amount of S731-1308 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S731-1308
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S731-1308
  • 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 S731-1308 available by request