S018-0805 Screening compound: N~4~-[(1-methyl-1H-1,3-benzimidazol-2-yl)methyl]-2-(methylsulfonyl)-2-azaspiro[4.5]decane-4-carboxamide

S018-0805 Screening compound: N~4~-[(1-methyl-1H-1,3-benzimidazol-2-yl)methyl]-2-(methylsulfonyl)-2-azaspiro[4.5]decane-4-carboxamide
S018-0805 Screening compound: N~4~-[(1-methyl-1H-1,3-benzimidazol-2-yl)methyl]-2-(methylsulfonyl)-2-azaspiro[4.5]decane-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S018-0805
N~4~-[(1-methyl-1H-1,3-benzimidazol-2-yl)methyl]-2-(methylsulfonyl)-2-azaspiro[4.5]decane-4-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

S018-0805

Molecular Formula

C20H28N4O3S (C20 H28 N4 O3 S)

Compound Name

N~4~-[(1-methyl-1H-1,3-benzimidazol-2-yl)methyl]-2-(methylsulfonyl)-2-azaspiro[4.5]decane-4-carboxamide

IUPAC name

2-methanesulfonyl-N-[(1-methyl-1H-13-benzodiazol-2-yl)methyl]-2-azaspiro[4.5]decane-4-carboxamide

SMILES

Cn1c(cccc2)c2nc1CNC(C(CN(C1)S(C)(=O)=O)C11CCCCC1)=O

InChI

InChI=1S/C20H28N4O3S/c1-23-17-9-5-4-8-16(17)22-18(23)12-21-19(25)15-13-24(28(2,26)27)14-20(15)10-6-3-7-11-20/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3,(H,21,25)/t15-/m0/s1

InChI Key

WFEZTBSFIRHDTC-HNNXBMFYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.593

Distribution Coefficient, logD

1.591

Water Solubility, LogSw

-2.43

Polar Surface Area

68.267

Acid Dissociation Constant (pKa)

11.14

Base Dissociation Constant (pKb)

5.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

60.00

S018-0805 in Drug Discovery

Included in Screening Libraries

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

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

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetics of Beta-Turn Motifs Library (2153 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S018-0805 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S018-0805?
Check Price and Availability of S018-0805, 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 S018-0805 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S018-0805
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S018-0805
  • 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 S018-0805 available by request