S616-0129 Screening compound: 8-benzyl-N-cyclohexyl-3,8-diazabicyclo[4.2.0]octane-3-carboxamide

S616-0129 Screening compound: 8-benzyl-N-cyclohexyl-3,8-diazabicyclo[4.2.0]octane-3-carboxamide
S616-0129 Screening compound: 8-benzyl-N-cyclohexyl-3,8-diazabicyclo[4.2.0]octane-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S616-0129
8-benzyl-N-cyclohexyl-3,8-diazabicyclo[4.2.0]octane-3-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

S616-0129

Molecular Formula

C20H29N3O (C20 H29 N3 O)

Compound Name

8-benzyl-N-cyclohexyl-3,8-diazabicyclo[4.2.0]octane-3-carboxamide

IUPAC name

(1S6R)-8-benzyl-N-cyclohexyl-38-diazabicyclo[4.2.0]octane-3-carboxamide

SMILES

O=C(NC1CCCCC1)N1C[C@@H]2N(Cc3ccccc3)C[C@@H]2CC1

InChI

InChI=1S/C20H29N3O/c24-20(21-18-9-5-2-6-10-18)22-12-11-17-14-23(19(17)15-22)13-16-7-3-1-4-8-16/h1,3-4,7-8,17-19H,2,5-6,9-15H2,(H,21,24)/t17-,19-/m0/s1

InChI Key

UZUOCYKZYMKKID-HKUYNNGSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.47

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.532

Distribution Coefficient, logD

-0.569

Water Solubility, LogSw

-3.46

Polar Surface Area

29.869

Acid Dissociation Constant (pKa)

16.99

Base Dissociation Constant (pKb)

11.50

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

65.00

S616-0129 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
  • Mimetics
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with S616-0129 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S616-0129?
Check Price and Availability of S616-0129, 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 S616-0129 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S616-0129
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S616-0129
  • 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 S616-0129 available by request