S731-2002 Screening compound: (9AR,11R,12AS)-N-[2-(1H-IMIDAZOL-4-YL)ETHYL]-1-(3-METHOXYBENZYL)-9-OXOTETRADECAHYDROCYCLOPENTA[B][1,5]DIAZACYCLOUNDECINE-11-CARBOXAMIDE

S731-2002 Screening compound: (9AR,11R,12AS)-N-[2-(1H-IMIDAZOL-4-YL)ETHYL]-1-(3-METHOXYBENZYL)-9-OXOTETRADECAHYDROCYCLOPENTA[B][1,5]DIAZACYCLOUNDECINE-11-CARBOXAMIDE
S731-2002 Screening compound: (9AR,11R,12AS)-N-[2-(1H-IMIDAZOL-4-YL)ETHYL]-1-(3-METHOXYBENZYL)-9-OXOTETRADECAHYDROCYCLOPENTA[B][1,5]DIAZACYCLOUNDECINE-11-CARBOXAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound S731-2002
(9AR,11R,12AS)-N-[2-(1H-IMIDAZOL-4-YL)ETHYL]-1-(3-METHOXYBENZYL)-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

S731-2002

Molecular Formula

C26H37N5O3 (C26 H37 N5 O3)

Compound Name

(9AR,11R,12AS)-N-[2-(1H-IMIDAZOL-4-YL)ETHYL]-1-(3-METHOXYBENZYL)-9-OXOTETRADECAHYDROCYCLOPENTA[B][1,5]DIAZACYCLOUNDECINE-11-CARBOXAMIDE

IUPAC name

n/a

SMILES

COc1cccc(CN(CCCCCCN2)[C@@H](C[C@@H](C3)C(NCCc4c[nH]cn4)=O)[C@@H]3C2=O)c1

InChI

InChI=1S/C26H37N5O3/c1-34-22-8-6-7-19(13-22)17-31-12-5-3-2-4-10-28-26(33)23-14-20(15-24(23)31)25(32)29-11-9-21-16-27-18-30-21/h6-8,13,16,18,20,23-24H,2-5,9-12,14-15,17H2,1H3,(H,27,30)(H,28,33)(H,29,32)/t20-,23+,24-/m0/s1

InChI Key

SHXNEGBJSNOSMD-ZTCOLXNVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.821

Distribution Coefficient, logD

-1.011

Water Solubility, LogSw

-2.52

Polar Surface Area

82.716

Acid Dissociation Constant (pKa)

12.78

Base Dissociation Constant (pKb)

10.23

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

57.70

S731-2002 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 S731-2002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S731-2002?
Check Price and Availability of S731-2002, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S731-2002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S731-2002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S731-2002
  • 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 S731-2002 available by request