A0062417 Screening compound: N-{[5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide

A0062417 Screening compound: N-{[5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
A0062417 Screening compound: N-{[5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0062417
N-{[5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]methyl}furan-2-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

A0062417

Molecular Formula

C20H16F3N7O3S2 (C20 H16 F3 N7 O3 S2)

Compound Name

N-{[5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide

IUPAC name

N-{[5-({[(5-methyl-134-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-124-triazol-3-yl]methyl}furan-2-carboxamide

SMILES

Cc1nnc(NC(CSc2nnc(CNC(c3ccco3)=O)n2-c2cc(C(F)(F)F)ccc2)=O)s1

InChI

InChI=1S/C20H16F3N7O3S2/c1-11-26-28-18(35-11)25-16(31)10-34-19-29-27-15(9-24-17(32)14-6-3-7-33-14)30(19)13-5-2-4-12(8-13)20(21,22)23/h2-8H,9-10H2,1H3,(H,24,32)(H,25,28,31)

InChI Key

FTTFOMJVKFHGDU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02088149

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

523.52

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.403

Distribution Coefficient, logD

2.363

Water Solubility, LogSw

-2.97

Polar Surface Area

105.453

Acid Dissociation Constant (pKa)

8.41

Base Dissociation Constant (pKb)

0.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

A0062417 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with A0062417 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0062417?
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What is the minimum amount of A0062417 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0062417
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0062417
  • 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 A0062417 available by request