S731-0001 Screening compound: (9aR,11R,12aS)-1-(cyclohexylcarbonyl)-11-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one

S731-0001 Screening compound: (9aR,11R,12aS)-1-(cyclohexylcarbonyl)-11-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
S731-0001 Screening compound: (9aR,11R,12aS)-1-(cyclohexylcarbonyl)-11-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S731-0001
(9aR,11R,12aS)-1-(cyclohexylcarbonyl)-11-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one

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

S731-0001

Molecular Formula

C29H41N3O3 (C29 H41 N3 O3)

Compound Name

(9aR,11R,12aS)-1-(cyclohexylcarbonyl)-11-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one

IUPAC name

(9aR11R12aS)-1-cyclohexanecarbonyl-11-(1234-tetrahydroisoquinoline-2-carbonyl)-tetradecahydrocyclopenta[b]15-diazacycloundecan-9-one

SMILES

O=C([C@H](C[C@H]1C(NCCCCCC2)=O)C[C@@H]1N2C(C1CCCCC1)=O)N(CC1)Cc2c1cccc2

InChI

InChI=1S/C29H41N3O3/c33-27-25-18-24(28(34)31-17-14-21-10-6-7-13-23(21)20-31)19-26(25)32(16-9-2-1-8-15-30-27)29(35)22-11-4-3-5-12-22/h6-7,10,13,22,24-26H,1-5,8-9,11-12,14-20H2,(H,30,33)/t24-,25+,26-/m0/s1

InChI Key

RYLHVSNPBVWTDJ-NXCFDTQHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.66

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.023

Distribution Coefficient, logD

4.023

Water Solubility, LogSw

-4.08

Polar Surface Area

58.376

Acid Dissociation Constant (pKa)

13.33

Base Dissociation Constant (pKb)

5.27

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

68.97

S731-0001 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 S731-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S731-0001?
Check Price and Availability of S731-0001, 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 S731-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S731-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S731-0001
  • 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 S731-0001 available by request