8008-2851 Screening compound: methyl 4-[2-({6-[({[4-(methoxycarbonyl)phenyl]carbamoyl}methyl)sulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl}sulfanyl)acetamido]benzoate

8008-2851 Screening compound: methyl 4-[2-({6-[({[4-(methoxycarbonyl)phenyl]carbamoyl}methyl)sulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl}sulfanyl)acetamido]benzoate
8008-2851 Screening compound: methyl 4-[2-({6-[({[4-(methoxycarbonyl)phenyl]carbamoyl}methyl)sulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl}sulfanyl)acetamido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-2851
methyl 4-[2-({6-[({[4-(methoxycarbonyl)phenyl]carbamoyl}methyl)sulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl}sulfanyl)acetamido]benzoate

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

8008-2851

Molecular Formula

C23H20N6O6S3 (C23 H20 N6 O6 S3)

Compound Name

methyl 4-[2-({6-[({[4-(methoxycarbonyl)phenyl]carbamoyl}methyl)sulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl}sulfanyl)acetamido]benzoate

IUPAC name

methyl 4-[2-({6-[({[4-(methoxycarbonyl)phenyl]carbamoyl}methyl)sulfanyl]-[124]triazolo[34-b][134]thiadiazol-3-yl}sulfanyl)acetamido]benzoate

SMILES

COC(c(cc1)ccc1NC(CSc1nnc2sc(SCC(Nc(cc3)ccc3C(OC)=O)=O)nn12)=O)=O

InChI

InChI=1S/C23H20N6O6S3/c1-34-19(32)13-3-7-15(8-4-13)24-17(30)11-36-21-26-27-22-29(21)28-23(38-22)37-12-18(31)25-16-9-5-14(6-10-16)20(33)35-2/h3-10H,11-12H2,1-2H3,(H,24,30)(H,25,31)

InChI Key

BSNFKWXCKXWMFJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01304080

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

572.65

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

3.486

Distribution Coefficient, logD

3.486

Water Solubility, LogSw

-3.75

Polar Surface Area

122.311

Acid Dissociation Constant (pKa)

11.11

Base Dissociation Constant (pKb)

-1.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.40

References: we are preparing a list of scientific research reports with 8008-2851 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8008-2851 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-2851
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-2851
  • 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 8008-2851 available by request