S731-1531 Screening compound: N-[(4-methoxyphenyl)methyl]-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-1-carboxamide

S731-1531 Screening compound: N-[(4-methoxyphenyl)methyl]-9-oxo-11-[4-(pyridin-2-yl)piperazine-1-carbonyl]-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-1-carboxamide
S731-1531 Screening compound: N-[(4-methoxyphenyl)methyl]-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 S731-1531
N-[(4-methoxyphenyl)methyl]-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

S731-1531

Molecular Formula

C31H42N6O4 (C31 H42 N6 O4)

Compound Name

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

IUPAC name

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

SMILES

COc1ccc(CNC(N(CCCCCCN2)[C@@H](C[C@@H](C3)C(N(CC4)CCN4c4ncccc4)=O)[C@@H]3C2=O)=O)cc1

InChI

InChI=1S/C31H42N6O4/c1-41-25-11-9-23(10-12-25)22-34-31(40)37-15-7-3-2-5-14-33-29(38)26-20-24(21-27(26)37)30(39)36-18-16-35(17-19-36)28-8-4-6-13-32-28/h4,6,8-13,24,26-27H,2-3,5,7,14-22H2,1H3,(H,33,38)(H,34,40)/t24-,26+,27-/m0/s1

InChI Key

VHELMXDXKHXFIL-OIKPOIBNSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

562.71

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.954

Distribution Coefficient, logD

2.945

Water Solubility, LogSw

-3.13

Polar Surface Area

87.981

Acid Dissociation Constant (pKa)

13.33

Base Dissociation Constant (pKb)

5.71

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

54.84

S731-1531 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 S731-1531 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S731-1531?
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What is the minimum amount of S731-1531 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S731-1531
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S731-1531
  • 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 S731-1531 available by request