S985-0291 Screening compound: 1-{5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl}-2-methylpropan-1-one

S985-0291 Screening compound: 1-{5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl}-2-methylpropan-1-one
S985-0291 Screening compound: 1-{5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl}-2-methylpropan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S985-0291
1-{5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl}-2-methylpropan-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

S985-0291

Molecular Formula

C21H32N4O3 (C21 H32 N4 O3)

Compound Name

1-{5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl}-2-methylpropan-1-one

IUPAC name

1-[(3aR6aR)-5-[(35-dimethyl-12-oxazol-4-yl)methyl]-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[34-c]pyrrol-2-yl]-2-methylpropan-1-one

SMILES

CC(C)C(N(C[C@@H]1CN(Cc2c(C)onc2C)C2)C[C@]12C(N1CCCC1)=O)=O

InChI

InChI=1S/C21H32N4O3/c1-14(2)19(26)25-10-17-9-23(11-18-15(3)22-28-16(18)4)12-21(17,13-25)20(27)24-7-5-6-8-24/h14,17H,5-13H2,1-4H3/t17-,21-/m0/s1

InChI Key

HDSJMDAXPWMAHQ-UWJYYQICSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.571

Distribution Coefficient, logD

-4.686

Water Solubility, LogSw

-1.40

Polar Surface Area

60.137

Acid Dissociation Constant (pKa)

22.65

Base Dissociation Constant (pKb)

13.66

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

76.19

S985-0291 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 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)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • 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 S985-0291 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S985-0291?
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What is the minimum amount of S985-0291 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S985-0291
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S985-0291
  • 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 S985-0291 available by request