S987-0591 Screening compound: 1-{5-[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-3a-(hydroxymethyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl}-2-methylpropan-1-one

S987-0591 Screening compound: 1-{5-[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-3a-(hydroxymethyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl}-2-methylpropan-1-one
S987-0591 Screening compound: 1-{5-[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-3a-(hydroxymethyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl}-2-methylpropan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S987-0591
1-{5-[3-(2-chlorophenyl)-1H-pyrazole-5-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

S987-0591

Molecular Formula

C21H25ClN4O3 (C21 H25 ClN4 O3)

Compound Name

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

IUPAC name

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

SMILES

CC(C)C(N(C1)C[C@@](CO)(C2)[C@H]1CN2C(c1cc(-c(cccc2)c2Cl)n[nH]1)=O)=O

InChI

InChI=1S/C21H25ClN4O3/c1-13(2)19(28)25-8-14-9-26(11-21(14,10-25)12-27)20(29)18-7-17(23-24-18)15-5-3-4-6-16(15)22/h3-7,13-14,27H,8-12H2,1-2H3,(H,23,24)/t14-,21-/m0/s1

InChI Key

HEFPBCYSAHNPOI-QKKBWIMNSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.91

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.383

Distribution Coefficient, logD

2.382

Water Solubility, LogSw

-3.39

Polar Surface Area

73.606

Acid Dissociation Constant (pKa)

10.31

Base Dissociation Constant (pKb)

1.44

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

47.62

S987-0591 in Drug Discovery

Included in Screening Libraries

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

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with S987-0591 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S987-0591?
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What is the minimum amount of S987-0591 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S987-0591
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S987-0591
  • 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 S987-0591 available by request