8009-8327 Screening compound: methyl 4-(2-{[6-(2-{[5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-1,3-benzothiazol-2-yl]sulfanyl}acetamido)benzoate

8009-8327 Screening compound: methyl 4-(2-{[6-(2-{[5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-1,3-benzothiazol-2-yl]sulfanyl}acetamido)benzoate
8009-8327 Screening compound: methyl 4-(2-{[6-(2-{[5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-1,3-benzothiazol-2-yl]sulfanyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-8327
methyl 4-(2-{[6-(2-{[5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-1,3-benzothiazol-2-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

8009-8327

Molecular Formula

C34H28N6O5S3 (C34 H28 N6 O5 S3)

Compound Name

methyl 4-(2-{[6-(2-{[5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-1,3-benzothiazol-2-yl]sulfanyl}acetamido)benzoate

IUPAC name

methyl 4-(2-{[6-(2-{[5-(phenoxymethyl)-4-phenyl-4H-124-triazol-3-yl]sulfanyl}acetamido)-13-benzothiazol-2-yl]sulfanyl}acetamido)benzoate

SMILES

COC(c(cc1)ccc1NC(CSc1nc(ccc(NC(CSc2nnc(COc3ccccc3)n2-c2ccccc2)=O)c2)c2s1)=O)=O

InChI

InChI=1S/C34H28N6O5S3/c1-44-32(43)22-12-14-23(15-13-22)35-31(42)21-47-34-37-27-17-16-24(18-28(27)48-34)36-30(41)20-46-33-39-38-29(19-45-26-10-6-3-7-11-26)40(33)25-8-4-2-5-9-25/h2-18H,19-21H2,1H3,(H,35,42)(H,36,41)

InChI Key

OOWNUUQEWBTQJW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01580529

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

696.83

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

16.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

6.265

Distribution Coefficient, logD

6.265

Water Solubility, LogSw

-5.50

Polar Surface Area

109.470

Acid Dissociation Constant (pKa)

11.14

Base Dissociation Constant (pKb)

-0.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

8009-8327 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with 8009-8327 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-8327?
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What is the minimum amount of 8009-8327 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-8327
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-8327
  • 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 8009-8327 available by request