D532-0458 Screening compound: N-(4-fluorophenyl)-N-[(5-{[2-oxo-2-(1,2,5-trimethyl-1H-pyrrol-3-yl)ethyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]methanesulfonamide

D532-0458 Screening compound: N-(4-fluorophenyl)-N-[(5-{[2-oxo-2-(1,2,5-trimethyl-1H-pyrrol-3-yl)ethyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]methanesulfonamide
D532-0458 Screening compound: N-(4-fluorophenyl)-N-[(5-{[2-oxo-2-(1,2,5-trimethyl-1H-pyrrol-3-yl)ethyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]methanesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D532-0458
N-(4-fluorophenyl)-N-[(5-{[2-oxo-2-(1,2,5-trimethyl-1H-pyrrol-3-yl)ethyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]methanesulfonamide

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

D532-0458

Molecular Formula

C22H26FN5O3S2 (C22 H26 FN5 O3 S2)

Compound Name

N-(4-fluorophenyl)-N-[(5-{[2-oxo-2-(1,2,5-trimethyl-1H-pyrrol-3-yl)ethyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]methanesulfonamide

IUPAC name

N-(4-fluorophenyl)-N-[(5-{[2-oxo-2-(125-trimethyl-1H-pyrrol-3-yl)ethyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-124-triazol-3-yl)methyl]methanesulfonamide

SMILES

Cc1cc(C(CSc2nnc(CN(c(cc3)ccc3F)S(C)(=O)=O)n2CC=C)=O)c(C)n1C

InChI

InChI=1S/C22H26FN5O3S2/c1-6-11-27-21(13-28(33(5,30)31)18-9-7-17(23)8-10-18)24-25-22(27)32-14-20(29)19-12-15(2)26(4)16(19)3/h6-10,12H,1,11,13-14H2,2-5H3

InChI Key

RZAVMXGDVNQBOW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27591747

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.61

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.427

Distribution Coefficient, logD

2.427

Water Solubility, LogSw

-2.94

Polar Surface Area

73.035

Acid Dissociation Constant (pKa)

17.62

Base Dissociation Constant (pKb)

-0.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

D532-0458 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Targeted Diversity Library (40567 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D532-0458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D532-0458?
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What is the minimum amount of D532-0458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D532-0458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D532-0458
  • 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 D532-0458 available by request