S984-0080 Screening compound: N,N-DIMETHYL-2-(PROPAN-2-YL)-5-[3-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)PROPANOYL]-OCTAHYDROPYRROLO[3,4-C]PYRROLE-3A-CARBOXAMIDE

S984-0080 Screening compound: N,N-DIMETHYL-2-(PROPAN-2-YL)-5-[3-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)PROPANOYL]-OCTAHYDROPYRROLO[3,4-C]PYRROLE-3A-CARBOXAMIDE
S984-0080 Screening compound: N,N-DIMETHYL-2-(PROPAN-2-YL)-5-[3-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)PROPANOYL]-OCTAHYDROPYRROLO[3,4-C]PYRROLE-3A-CARBOXAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound S984-0080
N,N-DIMETHYL-2-(PROPAN-2-YL)-5-[3-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)PROPANOYL]-OCTAHYDROPYRROLO[3,4-C]PYRROLE-3A-CARBOXAMIDE

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

S984-0080

Molecular Formula

C21H35N5O2 (C21 H35 N5 O2)

Compound Name

N,N-DIMETHYL-2-(PROPAN-2-YL)-5-[3-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)PROPANOYL]-OCTAHYDROPYRROLO[3,4-C]PYRROLE-3A-CARBOXAMIDE

IUPAC name

(3aS6aS)-NN-dimethyl-2-(propan-2-yl)-5-[3-(135-trimethyl-1H-pyrazol-4-yl)propanoyl]-octahydropyrrolo[34-c]pyrrole-3a-carboxamide

SMILES

CC(C)N(C[C@H]1CN(C2)C(CCc3c(C)n(C)nc3C)=O)C[C@@]12C(N(C)C)=O

InChI

InChI=1S/C21H35N5O2/c1-14(2)25-10-17-11-26(13-21(17,12-25)20(28)23(5)6)19(27)9-8-18-15(3)22-24(7)16(18)4/h14,17H,8-13H2,1-7H3/t17-,21-/m0/s1

InChI Key

GOJNCQRIIJURPP-UWJYYQICSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-0.122

Distribution Coefficient, logD

-6.142

Water Solubility, LogSw

0.11

Polar Surface Area

51.450

Acid Dissociation Constant (pKa)

22.19

Base Dissociation Constant (pKb)

13.42

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

76.19

S984-0080 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

CNS MPO Library (28609 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 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
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S984-0080 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S984-0080?
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What is the minimum amount of S984-0080 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S984-0080
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S984-0080
  • 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 S984-0080 available by request