S986-0424 Screening compound: 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-(4-chlorophenyl)-1-ethanone

S986-0424 Screening compound: 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-(4-chlorophenyl)-1-ethanone
S986-0424 Screening compound: 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-(4-chlorophenyl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S986-0424
1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-5-(2-methoxyacetyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-(4-chlorophenyl)-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

S986-0424

Molecular Formula

C20H28ClN3O3 (C20 H28 ClN3 O3)

Compound Name

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

IUPAC name

1-[(3aS6aS)-5-[2-(4-chlorophenyl)acetyl]-3a-[(dimethylamino)methyl]-octahydropyrrolo[34-c]pyrrol-2-yl]-2-methoxyethan-1-one

SMILES

CN(C)C[C@](CN(C1)C(Cc(cc2)ccc2Cl)=O)(C2)[C@H]1CN2C(COC)=O

InChI

InChI=1S/C20H28ClN3O3/c1-22(2)12-20-13-23(18(25)8-15-4-6-17(21)7-5-15)9-16(20)10-24(14-20)19(26)11-27-3/h4-7,16H,8-14H2,1-3H3/t16-,20-/m0/s1

InChI Key

ISCMJJOGRMYTJE-JXFKEZNVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.91

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.906

Distribution Coefficient, logD

-2.268

Water Solubility, LogSw

-2.18

Polar Surface Area

45.257

Acid Dissociation Constant (pKa)

17.74

Base Dissociation Constant (pKb)

10.57

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

60.00

S986-0424 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 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 S986-0424 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S986-0424?
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What is the minimum amount of S986-0424 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S986-0424
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S986-0424
  • 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 S986-0424 available by request