S986-0440 Screening compound: 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-5-(2-quinolylcarbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methoxy-1-ethanone

S986-0440 Screening compound: 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-5-(2-quinolylcarbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methoxy-1-ethanone
S986-0440 Screening compound: 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-5-(2-quinolylcarbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methoxy-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S986-0440
1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-5-(2-quinolylcarbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methoxy-1-ethanone

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

S986-0440

Molecular Formula

C22H28N4O3 (C22 H28 N4 O3)

Compound Name

1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-5-(2-quinolylcarbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methoxy-1-ethanone

IUPAC name

1-[(3aS6aS)-3a-[(dimethylamino)methyl]-5-(quinoline-2-carbonyl)-octahydropyrrolo[34-c]pyrrol-2-yl]-2-methoxyethan-1-one

SMILES

CN(C)C[C@](CN(C1)C(COC)=O)(C2)[C@H]1CN2C(c1nc2ccccc2cc1)=O

InChI

InChI=1S/C22H28N4O3/c1-24(2)13-22-14-25(20(27)12-29-3)10-17(22)11-26(15-22)21(28)19-9-8-16-6-4-5-7-18(16)23-19/h4-9,17H,10-15H2,1-3H3/t17-,22-/m0/s1

InChI Key

HBWFNTWKDOJSRY-JTSKRJEESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.719

Distribution Coefficient, logD

-2.397

Water Solubility, LogSw

-1.85

Polar Surface Area

54.115

Acid Dissociation Constant (pKa)

22.40

Base Dissociation Constant (pKb)

10.52

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

S986-0440 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS MPO Library (28609 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Ion Channels Focused Library (26372 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S986-0440 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S986-0440?
Check Price and Availability of S986-0440, 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 S986-0440 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S986-0440
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S986-0440
  • 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 S986-0440 available by request