S731-1691 Screening compound: (9aR,11R,12aS)-N~11~-[2-(1H-indol-3-yl)ethyl]-1-[(5-methyl-2-furyl)methyl]-9-oxotetradecahydrocyclopenta[b][1,5]diazacycloundecine-11-carboxamide

S731-1691 Screening compound: (9aR,11R,12aS)-N~11~-[2-(1H-indol-3-yl)ethyl]-1-[(5-methyl-2-furyl)methyl]-9-oxotetradecahydrocyclopenta[b][1,5]diazacycloundecine-11-carboxamide
S731-1691 Screening compound: (9aR,11R,12aS)-N~11~-[2-(1H-indol-3-yl)ethyl]-1-[(5-methyl-2-furyl)methyl]-9-oxotetradecahydrocyclopenta[b][1,5]diazacycloundecine-11-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S731-1691
(9aR,11R,12aS)-N~11~-[2-(1H-indol-3-yl)ethyl]-1-[(5-methyl-2-furyl)methyl]-9-oxotetradecahydrocyclopenta[b][1,5]diazacycloundecine-11-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

S731-1691

Molecular Formula

C29H38N4O3 (C29 H38 N4 O3)

Compound Name

(9aR,11R,12aS)-N~11~-[2-(1H-indol-3-yl)ethyl]-1-[(5-methyl-2-furyl)methyl]-9-oxotetradecahydrocyclopenta[b][1,5]diazacycloundecine-11-carboxamide

IUPAC name

(9aR11R12aS)-N-[2-(1H-indol-3-yl)ethyl]-1-[(5-methylfuran-2-yl)methyl]-9-oxo-tetradecahydrocyclopenta[b]15-diazacycloundecane-11-carboxamide

SMILES

Cc1ccc(CN(CCCCCCN2)[C@@H](C[C@@H](C3)C(NCCc4c[nH]c5c4cccc5)=O)[C@@H]3C2=O)o1

InChI

InChI=1S/C29H38N4O3/c1-20-10-11-23(36-20)19-33-15-7-3-2-6-13-30-29(35)25-16-22(17-27(25)33)28(34)31-14-12-21-18-32-26-9-5-4-8-24(21)26/h4-5,8-11,18,22,25,27,32H,2-3,6-7,12-17,19H2,1H3,(H,30,35)(H,31,34)/t22-,25+,27-/m0/s1

InChI Key

WXMYEVCMISENLP-RWUBSVTLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.65

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.545

Distribution Coefficient, logD

1.636

Water Solubility, LogSw

-3.56

Polar Surface Area

70.513

Acid Dissociation Constant (pKa)

12.78

Base Dissociation Constant (pKb)

9.30

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

51.72

S731-1691 in Drug Discovery

Included in Screening Libraries

Macrocycles Library (2450 compounds)

Protein-Protein Interaction Library (218420 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with S731-1691 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S731-1691?
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What is the minimum amount of S731-1691 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S731-1691
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S731-1691
  • 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 S731-1691 available by request