S985-0040 Screening compound: 1-methyl-3-[5-methyl-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1H-indazole

S985-0040 Screening compound: 1-methyl-3-[5-methyl-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1H-indazole
S985-0040 Screening compound: 1-methyl-3-[5-methyl-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1H-indazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S985-0040
1-methyl-3-[5-methyl-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1H-indazole

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

S985-0040

Molecular Formula

C21H27N5O2 (C21 H27 N5 O2)

Compound Name

1-methyl-3-[5-methyl-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1H-indazole

IUPAC name

3-[(3aS6aS)-5-methyl-3a-(pyrrolidine-1-carbonyl)-octahydropyrrolo[34-c]pyrrole-2-carbonyl]-1-methyl-1H-indazole

SMILES

CN(C[C@H]1CN(C2)C(c3nn(C)c4c3cccc4)=O)C[C@]12C(N1CCCC1)=O

InChI

InChI=1S/C21H27N5O2/c1-23-11-15-12-26(14-21(15,13-23)20(28)25-9-5-6-10-25)19(27)18-16-7-3-4-8-17(16)24(2)22-18/h3-4,7-8,15H,5-6,9-14H2,1-2H3/t15-,21+/m1/s1

InChI Key

MVHSYDOCCUUTGT-VFNWGFHPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.997

Distribution Coefficient, logD

-4.561

Water Solubility, LogSw

-1.96

Polar Surface Area

52.300

Acid Dissociation Constant (pKa)

25.49

Base Dissociation Constant (pKb)

12.96

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.14

S985-0040 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 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
  • 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 S985-0040 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S985-0040?
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What is the minimum amount of S985-0040 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S985-0040
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S985-0040
  • 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 S985-0040 available by request