S731-1671 Screening compound: N-[2-(1H-indol-3-yl)ethyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)-9-oxo-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-11-carboxamide

S731-1671 Screening compound: N-[2-(1H-indol-3-yl)ethyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)-9-oxo-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-11-carboxamide
S731-1671 Screening compound: N-[2-(1H-indol-3-yl)ethyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)-9-oxo-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-11-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S731-1671
N-[2-(1H-indol-3-yl)ethyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)-9-oxo-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-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

S731-1671

Molecular Formula

C28H36N6O3 (C28 H36 N6 O3)

Compound Name

N-[2-(1H-indol-3-yl)ethyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)-9-oxo-tetradecahydrocyclopenta[b]1,5-diazacycloundecane-11-carboxamide

IUPAC name

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

SMILES

Cn1nccc1C(N(CCCCCCN1)[C@@H](C[C@@H](C2)C(NCCc3c[nH]c4c3cccc4)=O)[C@@H]2C1=O)=O

InChI

InChI=1S/C28H36N6O3/c1-33-24(11-14-32-33)28(37)34-15-7-3-2-6-12-29-27(36)22-16-20(17-25(22)34)26(35)30-13-10-19-18-31-23-9-5-4-8-21(19)23/h4-5,8-9,11,14,18,20,22,25,31H,2-3,6-7,10,12-13,15-17H2,1H3,(H,29,36)(H,30,35)/t20-,22+,25-/m0/s1

InChI Key

WYNGQKGJKWCYQZ-HOKHCIIBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

504.63

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.754

Distribution Coefficient, logD

1.754

Water Solubility, LogSw

-2.47

Polar Surface Area

89.650

Acid Dissociation Constant (pKa)

13.05

Base Dissociation Constant (pKb)

1.35

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

50.00

S731-1671 in Drug Discovery

Included in Screening Libraries

Macrocycles Library (2450 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Anti-HIV1 Library (19540 compounds)

PD-1/L1 Library (498 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
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with S731-1671 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S731-1671?
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What is the minimum amount of S731-1671 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S731-1671
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S731-1671
  • 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 S731-1671 available by request