S984-0892 Screening compound: (6aR)-2-[2-(3,5-dimethyl-4-isoxazolyl)acetyl]-N~3a~,N~3a~-dimethyl-5-(2-pyrazinylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

S984-0892 Screening compound: (6aR)-2-[2-(3,5-dimethyl-4-isoxazolyl)acetyl]-N~3a~,N~3a~-dimethyl-5-(2-pyrazinylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide
S984-0892 Screening compound: (6aR)-2-[2-(3,5-dimethyl-4-isoxazolyl)acetyl]-N~3a~,N~3a~-dimethyl-5-(2-pyrazinylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S984-0892
(6aR)-2-[2-(3,5-dimethyl-4-isoxazolyl)acetyl]-N~3a~,N~3a~-dimethyl-5-(2-pyrazinylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

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

S984-0892

Molecular Formula

C21H26N6O4 (C21 H26 N6 O4)

Compound Name

(6aR)-2-[2-(3,5-dimethyl-4-isoxazolyl)acetyl]-N~3a~,N~3a~-dimethyl-5-(2-pyrazinylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

IUPAC name

(3aR6aR)-2-[2-(35-dimethyl-12-oxazol-4-yl)acetyl]-NN-dimethyl-5-(pyrazine-2-carbonyl)-octahydropyrrolo[34-c]pyrrole-3a-carboxamide

SMILES

Cc1noc(C)c1CC(N(C[C@H]1CN(C2)C(c3nccnc3)=O)C[C@]12C(N(C)C)=O)=O

InChI

InChI=1S/C21H26N6O4/c1-13-16(14(2)31-24-13)7-18(28)26-9-15-10-27(19(29)17-8-22-5-6-23-17)12-21(15,11-26)20(30)25(3)4/h5-6,8,15H,7,9-12H2,1-4H3/t15-,21+/m1/s1

InChI Key

HVNVKURMESSVTI-VFNWGFHPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.48

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

-0.994

Distribution Coefficient, logD

-0.994

Water Solubility, LogSw

-0.63

Polar Surface Area

89.806

Acid Dissociation Constant (pKa)

13.91

Base Dissociation Constant (pKb)

2.85

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.38

S984-0892 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S984-0892 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S984-0892?
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What is the minimum amount of S984-0892 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S984-0892
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S984-0892
  • 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 S984-0892 available by request