S986-0182 Screening compound: 1-{5-benzyl-3a-[(dimethylamino)methyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl}-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethan-1-one

S986-0182 Screening compound: 1-{5-benzyl-3a-[(dimethylamino)methyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl}-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethan-1-one
S986-0182 Screening compound: 1-{5-benzyl-3a-[(dimethylamino)methyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl}-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S986-0182
1-{5-benzyl-3a-[(dimethylamino)methyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl}-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethan-1-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

S986-0182

Molecular Formula

C23H32N4O2 (C23 H32 N4 O2)

Compound Name

1-{5-benzyl-3a-[(dimethylamino)methyl]-octahydropyrrolo[3,4-c]pyrrol-2-yl}-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethan-1-one

IUPAC name

1-[(3aR6aR)-5-benzyl-3a-[(dimethylamino)methyl]-octahydropyrrolo[34-c]pyrrol-2-yl]-2-(35-dimethyl-12-oxazol-4-yl)ethan-1-one

SMILES

Cc1noc(C)c1CC(N1C[C@](CN(C)C)(CN(Cc2ccccc2)C2)[C@H]2C1)=O

InChI

InChI=1S/C23H32N4O2/c1-17-21(18(2)29-24-17)10-22(28)27-13-20-12-26(11-19-8-6-5-7-9-19)15-23(20,16-27)14-25(3)4/h5-9,20H,10-16H2,1-4H3/t20-,23-/m0/s1

InChI Key

FSPHXXTYIHLYCK-REWPJTCUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.777

Distribution Coefficient, logD

-3.019

Water Solubility, LogSw

-1.87

Polar Surface Area

46.212

Acid Dissociation Constant (pKa)

14.17

Base Dissociation Constant (pKb)

12.20

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

56.52

S986-0182 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS BBB Library (22607 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

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S986-0182 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S986-0182?
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What is the minimum amount of S986-0182 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S986-0182
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S986-0182
  • 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 S986-0182 available by request