S984-0003 Screening compound: 2-(3-fluoropyridine-4-carbonyl)-N,N-dimethyl-5-(propan-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

S984-0003 Screening compound: 2-(3-fluoropyridine-4-carbonyl)-N,N-dimethyl-5-(propan-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
S984-0003 Screening compound: 2-(3-fluoropyridine-4-carbonyl)-N,N-dimethyl-5-(propan-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S984-0003
2-(3-fluoropyridine-4-carbonyl)-N,N-dimethyl-5-(propan-2-yl)-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

S984-0003

Molecular Formula

C18H25FN4O2 (C18 H25 FN4 O2)

Compound Name

2-(3-fluoropyridine-4-carbonyl)-N,N-dimethyl-5-(propan-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

IUPAC name

(3aS6aS)-2-(3-fluoropyridine-4-carbonyl)-NN-dimethyl-5-(propan-2-yl)-octahydropyrrolo[34-c]pyrrole-3a-carboxamide

SMILES

CC(C)N(C[C@H]1CN(C2)C(c(ccnc3)c3F)=O)C[C@]12C(N(C)C)=O

InChI

InChI=1S/C18H25FN4O2/c1-12(2)22-8-13-9-23(11-18(13,10-22)17(25)21(3)4)16(24)14-5-6-20-7-15(14)19/h5-7,12-13H,8-11H2,1-4H3/t13-,18+/m1/s1

InChI Key

YYXJWMKHNNZITR-ACJLOTCBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

348.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.219

Distribution Coefficient, logD

-5.684

Water Solubility, LogSw

-1.35

Polar Surface Area

46.655

Acid Dissociation Constant (pKa)

26.02

Base Dissociation Constant (pKb)

13.30

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.11

S984-0003 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS MPO Library (28609 compounds)

Ion Channels Focused Library (26372 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels
Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S984-0003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S984-0003?
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What is the minimum amount of S984-0003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S984-0003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S984-0003
  • 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 S984-0003 available by request