S986-0498 Screening compound: 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-5-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methoxy-1-ethanone

S986-0498 Screening compound: 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-5-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methoxy-1-ethanone
S986-0498 Screening compound: 1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-5-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-methoxy-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S986-0498
1-[(3aS,6aS)-3a-[(dimethylamino)methyl]-5-[(1-ethyl-1H-pyrazol-5-yl)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

S986-0498

Molecular Formula

C18H29N5O3 (C18 H29 N5 O3)

Compound Name

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

IUPAC name

1-[(3aS6aS)-3a-[(dimethylamino)methyl]-5-(1-ethyl-1H-pyrazole-5-carbonyl)-octahydropyrrolo[34-c]pyrrol-2-yl]-2-methoxyethan-1-one

SMILES

CCn1nccc1C(N1C[C@](CN(C)C)(CN(C2)C(COC)=O)[C@H]2C1)=O

InChI

InChI=1S/C18H29N5O3/c1-5-23-15(6-7-19-23)17(25)22-9-14-8-21(16(24)10-26-4)12-18(14,13-22)11-20(2)3/h6-7,14H,5,8-13H2,1-4H3/t14-,18-/m0/s1

InChI Key

YQFYUOORZMTMKL-KSSFIOAISA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-1.061

Distribution Coefficient, logD

-4.177

Water Solubility, LogSw

-1.24

Polar Surface Area

58.873

Acid Dissociation Constant (pKa)

22.40

Base Dissociation Constant (pKb)

10.52

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

72.22

S986-0498 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 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
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S986-0498 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S986-0498?
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What is the minimum amount of S986-0498 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S986-0498
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S986-0498
  • 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 S986-0498 available by request