S987-0588 Screening compound: 1-[5-(1-ethyl-1H-pyrazole-3-carbonyl)-3a-(hydroxymethyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylpropan-1-one

S987-0588 Screening compound: 1-[5-(1-ethyl-1H-pyrazole-3-carbonyl)-3a-(hydroxymethyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylpropan-1-one
S987-0588 Screening compound: 1-[5-(1-ethyl-1H-pyrazole-3-carbonyl)-3a-(hydroxymethyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylpropan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S987-0588
1-[5-(1-ethyl-1H-pyrazole-3-carbonyl)-3a-(hydroxymethyl)-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

S987-0588

Molecular Formula

C17H26N4O3 (C17 H26 N4 O3)

Compound Name

1-[5-(1-ethyl-1H-pyrazole-3-carbonyl)-3a-(hydroxymethyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylpropan-1-one

IUPAC name

1-[(3aR6aR)-5-(1-ethyl-1H-pyrazole-3-carbonyl)-3a-(hydroxymethyl)-octahydropyrrolo[34-c]pyrrol-2-yl]-2-methylpropan-1-one

SMILES

CCn(cc1)nc1C(N1C[C@](CO)(CN(C2)C(C(C)C)=O)[C@H]2C1)=O

InChI

InChI=1S/C17H26N4O3/c1-4-21-6-5-14(18-21)16(24)20-8-13-7-19(15(23)12(2)3)9-17(13,10-20)11-22/h5-6,12-13,22H,4,7-11H2,1-3H3/t13-,17-/m0/s1

InChI Key

BHKXOKJFKATNTB-GUYCJALGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

334.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.103

Distribution Coefficient, logD

0.103

Water Solubility, LogSw

-1.11

Polar Surface Area

65.501

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

1.44

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

70.59

S987-0588 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

CNS MPO Library (28609 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with S987-0588 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S987-0588?
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What is the minimum amount of S987-0588 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S987-0588
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S987-0588
  • 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 S987-0588 available by request