S985-0158 Screening compound: 2-[5-(propan-2-yl)-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyrimidine

S985-0158 Screening compound: 2-[5-(propan-2-yl)-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyrimidine
S985-0158 Screening compound: 2-[5-(propan-2-yl)-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyrimidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S985-0158
2-[5-(propan-2-yl)-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyrimidine

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

S985-0158

Molecular Formula

C19H27N5O2 (C19 H27 N5 O2)

Compound Name

2-[5-(propan-2-yl)-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]pyrimidine

IUPAC name

2-[(3aS6aS)-5-(propan-2-yl)-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[34-c]pyrrole-2-carbonyl]pyrimidine

SMILES

CC(C)N(C[C@H]1CN(C2)C(c3ncccn3)=O)C[C@]12C(N1CCCC1)=O

InChI

InChI=1S/C19H27N5O2/c1-14(2)23-10-15-11-24(17(25)16-20-6-5-7-21-16)13-19(15,12-23)18(26)22-8-3-4-9-22/h5-7,14-15H,3-4,8-13H2,1-2H3/t15-,19+/m1/s1

InChI Key

VREOICRZSIOWHW-BEFAXECRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

357.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.041

Distribution Coefficient, logD

-6.033

Water Solubility, LogSw

-0.56

Polar Surface Area

57.587

Acid Dissociation Constant (pKa)

26.18

Base Dissociation Constant (pKb)

13.47

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

68.42

S985-0158 in Drug Discovery

Included in Screening Libraries

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

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • 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 S985-0158 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S985-0158?
Check Price and Availability of S985-0158, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S985-0158 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S985-0158
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S985-0158
  • 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 S985-0158 available by request