S399-1703 Screening compound: 1-[(4-fluorophenyl)methyl]-2,5-dimethyl-N-{2-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrrole-3-carboxamide

S399-1703 Screening compound: 1-[(4-fluorophenyl)methyl]-2,5-dimethyl-N-{2-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrrole-3-carboxamide
S399-1703 Screening compound: 1-[(4-fluorophenyl)methyl]-2,5-dimethyl-N-{2-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrrole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S399-1703
1-[(4-fluorophenyl)methyl]-2,5-dimethyl-N-{2-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrrole-3-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

S399-1703

Molecular Formula

C23H22FN5O2 (C23 H22 FN5 O2)

Compound Name

1-[(4-fluorophenyl)methyl]-2,5-dimethyl-N-{2-[5-(pyridin-3-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrrole-3-carboxamide

IUPAC name

1-[(4-fluorophenyl)methyl]-25-dimethyl-N-{2-[5-(pyridin-3-yl)-124-oxadiazol-3-yl]ethyl}-1H-pyrrole-3-carboxamide

SMILES

Cc1cc(C(NCCc2noc(-c3cnccc3)n2)=O)c(C)n1Cc(cc1)ccc1F

InChI

InChI=1S/C23H22FN5O2/c1-15-12-20(16(2)29(15)14-17-5-7-19(24)8-6-17)22(30)26-11-9-21-27-23(31-28-21)18-4-3-10-25-13-18/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,26,30)

InChI Key

JNNIWRBJLLGGAF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31960298

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.843

Distribution Coefficient, logD

2.750

Water Solubility, LogSw

-3.10

Polar Surface Area

68.600

Acid Dissociation Constant (pKa)

14.47

Base Dissociation Constant (pKb)

6.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.74

S399-1703 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S399-1703 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S399-1703?
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What is the minimum amount of S399-1703 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S399-1703
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S399-1703
  • 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 S399-1703 available by request