S986-0494 Screening compound: 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-5-({5-[(4-methyl-1H-pyrazol-1-yl)methyl]-3-isoxazolyl}carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methoxy-1-ethanone

S986-0494 Screening compound: 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-5-({5-[(4-methyl-1H-pyrazol-1-yl)methyl]-3-isoxazolyl}carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methoxy-1-ethanone
S986-0494 Screening compound: 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-5-({5-[(4-methyl-1H-pyrazol-1-yl)methyl]-3-isoxazolyl}carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methoxy-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S986-0494
1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-5-({5-[(4-methyl-1H-pyrazol-1-yl)methyl]-3-isoxazolyl}carbonyl)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

S986-0494

Molecular Formula

C21H30N6O4 (C21 H30 N6 O4)

Compound Name

1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-5-({5-[(4-methyl-1H-pyrazol-1-yl)methyl]-3-isoxazolyl}carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methoxy-1-ethanone

IUPAC name

1-[(3aS6aS)-3a-[(dimethylamino)methyl]-5-{5-[(4-methyl-1H-pyrazol-1-yl)methyl]-12-oxazole-3-carbonyl}-octahydropyrrolo[34-c]pyrrol-2-yl]-2-methoxyethan-1-one

SMILES

Cc1cn(Cc2cc(C(N3C[C@](CN(C)C)(CN(C4)C(COC)=O)[C@H]4C3)=O)no2)nc1

InChI

InChI=1S/C21H30N6O4/c1-15-6-22-27(7-15)10-17-5-18(23-31-17)20(29)26-9-16-8-25(19(28)11-30-4)13-21(16,14-26)12-24(2)3/h5-7,16H,8-14H2,1-4H3/t16-,21-/m0/s1

InChI Key

KUTCDBNMKQEANT-KKSFZXQISA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

-0.438

Distribution Coefficient, logD

-3.554

Water Solubility, LogSw

-0.55

Polar Surface Area

81.267

Acid Dissociation Constant (pKa)

22.40

Base Dissociation Constant (pKb)

10.52

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.90

S986-0494 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)

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 S986-0494 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S986-0494?
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What is the minimum amount of S986-0494 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S986-0494
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S986-0494
  • 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 S986-0494 available by request