D291-0187 Screening compound: N-(2-bromo-4-methylphenyl)-2-{[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

D291-0187 Screening compound: N-(2-bromo-4-methylphenyl)-2-{[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
D291-0187 Screening compound: N-(2-bromo-4-methylphenyl)-2-{[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D291-0187
N-(2-bromo-4-methylphenyl)-2-{[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-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

D291-0187

Molecular Formula

C16H16BrN7O3S (C16 H16 BrN7 O3 S)

Compound Name

N-(2-bromo-4-methylphenyl)-2-{[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

IUPAC name

N-(2-bromo-4-methylphenyl)-2-{[5-(4-acetamido-125-oxadiazol-3-yl)-4-methyl-4H-124-triazol-3-yl]sulfanyl}acetamide

SMILES

CC(Nc1nonc1-c(n1C)nnc1SCC(Nc(ccc(C)c1)c1Br)=O)=O

InChI

InChI=1S/C16H16BrN7O3S/c1-8-4-5-11(10(17)6-8)19-12(26)7-28-16-21-20-15(24(16)3)13-14(18-9(2)25)23-27-22-13/h4-6H,7H2,1-3H3,(H,19,26)(H,18,23,25)

InChI Key

WFGFSJUOROAHEN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09221559

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.32

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.204

Distribution Coefficient, logD

2.199

Water Solubility, LogSw

-2.76

Polar Surface Area

107.792

Acid Dissociation Constant (pKa)

9.36

Base Dissociation Constant (pKb)

0.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

D291-0187 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D291-0187 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D291-0187?
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What is the minimum amount of D291-0187 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D291-0187
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D291-0187
  • 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 D291-0187 available by request