S986-0448 Screening compound: 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-5-(1H-indol-5-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methoxy-1-ethanone

S986-0448 Screening compound: 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-5-(1H-indol-5-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methoxy-1-ethanone
S986-0448 Screening compound: 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-5-(1H-indol-5-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methoxy-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S986-0448
1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-5-(1H-indol-5-ylcarbonyl)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

S986-0448

Molecular Formula

C21H28N4O3 (C21 H28 N4 O3)

Compound Name

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

IUPAC name

1-[(3aS6aS)-3a-[(dimethylamino)methyl]-5-(1H-indole-5-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(c(cc1)cc2c1[nH]cc2)=O

InChI

InChI=1S/C21H28N4O3/c1-23(2)12-21-13-24(19(26)11-28-3)9-17(21)10-25(14-21)20(27)16-4-5-18-15(8-16)6-7-22-18/h4-8,17,22H,9-14H2,1-3H3/t17-,21-/m0/s1

InChI Key

ACFHXTULUXGNDD-UWJYYQICSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-0.059

Distribution Coefficient, logD

-3.176

Water Solubility, LogSw

-2.14

Polar Surface Area

55.566

Acid Dissociation Constant (pKa)

17.05

Base Dissociation Constant (pKb)

10.52

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.38

S986-0448 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 BBB Library (22607 compounds)

CNS MPO Library (28609 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
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S986-0448 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S986-0448?
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What is the minimum amount of S986-0448 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S986-0448
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S986-0448
  • 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 S986-0448 available by request