S986-0194 Screening compound: {[2-benzyl-5-(1-ethyl-1H-pyrazole-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-3a-yl]methyl}dimethylamine

S986-0194 Screening compound: {[2-benzyl-5-(1-ethyl-1H-pyrazole-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-3a-yl]methyl}dimethylamine
S986-0194 Screening compound: {[2-benzyl-5-(1-ethyl-1H-pyrazole-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-3a-yl]methyl}dimethylamine alternative view

Chemical Structure Depiction of ChemDiv screening compound S986-0194
{[2-benzyl-5-(1-ethyl-1H-pyrazole-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-3a-yl]methyl}dimethylamine

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

S986-0194

Molecular Formula

C22H31N5O (C22 H31 N5 O)

Compound Name

{[2-benzyl-5-(1-ethyl-1H-pyrazole-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-3a-yl]methyl}dimethylamine

IUPAC name

{[(3aR6aR)-2-benzyl-5-(1-ethyl-1H-pyrazole-5-carbonyl)-octahydropyrrolo[34-c]pyrrol-3a-yl]methyl}dimethylamine

SMILES

CCn1nccc1C(N1C[C@](CN(C)C)(CN(Cc2ccccc2)C2)[C@H]2C1)=O

InChI

InChI=1S/C22H31N5O/c1-4-27-20(10-11-23-27)21(28)26-14-19-13-25(12-18-8-6-5-7-9-18)16-22(19,17-26)15-24(2)3/h5-11,19H,4,12-17H2,1-3H3/t19-,22-/m0/s1

InChI Key

BWNHKUKXNFGLBJ-UGKGYDQZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.296

Distribution Coefficient, logD

-3.384

Water Solubility, LogSw

-1.61

Polar Surface Area

37.790

Acid Dissociation Constant (pKa)

27.74

Base Dissociation Constant (pKb)

12.08

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

54.54

S986-0194 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)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S986-0194 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S986-0194?
Check Price and Availability of S986-0194, 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 S986-0194 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S986-0194
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S986-0194
  • 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 S986-0194 available by request