D580-0514 Screening compound: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(5-{[N-(4-fluorophenyl)methanesulfonamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

D580-0514 Screening compound: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(5-{[N-(4-fluorophenyl)methanesulfonamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
D580-0514 Screening compound: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(5-{[N-(4-fluorophenyl)methanesulfonamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D580-0514
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(5-{[N-(4-fluorophenyl)methanesulfonamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

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

D580-0514

Molecular Formula

C17H20FN7O3S3 (C17 H20 FN7 O3 S3)

Compound Name

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(5-{[N-(4-fluorophenyl)methanesulfonamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

IUPAC name

N-(5-ethyl-134-thiadiazol-2-yl)-2-[(5-{[N-(4-fluorophenyl)methanesulfonamido]methyl}-4-methyl-4H-124-triazol-3-yl)sulfanyl]acetamide

SMILES

CCc1nnc(NC(CSc2nnc(CN(c(cc3)ccc3F)S(C)(=O)=O)n2C)=O)s1

InChI

InChI=1S/C17H20FN7O3S3/c1-4-15-21-22-16(30-15)19-14(26)10-29-17-23-20-13(24(17)2)9-25(31(3,27)28)12-7-5-11(18)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,19,22,26)

InChI Key

QESMRUVWVGEEDC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27593904

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

485.59

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.572

Distribution Coefficient, logD

1.524

Water Solubility, LogSw

-2.51

Polar Surface Area

104.806

Acid Dissociation Constant (pKa)

8.34

Base Dissociation Constant (pKb)

1.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.30

D580-0514 in Drug Discovery

Included in Screening Libraries

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

Protein Kinases Inhibitors Library (36801 compounds)

Neuropeptide S Library (2850 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Digestive system
  • Nervous system
Targets:
  • Kinases
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D580-0514 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D580-0514?
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What is the minimum amount of D580-0514 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D580-0514
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D580-0514
  • 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 D580-0514 available by request