8018-6586 Screening compound: 4-({[4,5-bis(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-N-(3,4-dimethoxyphenyl)benzamide

8018-6586 Screening compound: 4-({[4,5-bis(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-N-(3,4-dimethoxyphenyl)benzamide
8018-6586 Screening compound: 4-({[4,5-bis(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-N-(3,4-dimethoxyphenyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-6586
4-({[4,5-bis(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-N-(3,4-dimethoxyphenyl)benzamide

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

8018-6586

Molecular Formula

C34H34N4O7S (C34 H34 N4 O7 S)

Compound Name

4-({[4,5-bis(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-N-(3,4-dimethoxyphenyl)benzamide

IUPAC name

4-({[45-bis(34-dimethoxyphenyl)-4H-124-triazol-3-yl]sulfanyl}methyl)-N-(34-dimethoxyphenyl)benzamide

SMILES

COc(ccc(-c(n1-c(cc2)cc(OC)c2OC)nnc1SCc(cc1)ccc1C(Nc(cc1)cc(OC)c1OC)=O)c1)c1OC

InChI

InChI=1S/C34H34N4O7S/c1-40-26-14-11-23(17-29(26)43-4)32-36-37-34(38(32)25-13-16-28(42-3)31(19-25)45-6)46-20-21-7-9-22(10-8-21)33(39)35-24-12-15-27(41-2)30(18-24)44-5/h7-19H,20H2,1-6H3,(H,35,39)

InChI Key

DETMDXHEAGAGHT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08142230

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

642.73

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

4.727

Distribution Coefficient, logD

4.726

Water Solubility, LogSw

-4.59

Polar Surface Area

93.586

Acid Dissociation Constant (pKa)

9.81

Base Dissociation Constant (pKb)

3.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.60

8018-6586 in Drug Discovery

Included in Screening Libraries

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

Regenerative Medicine Focused Library (23016 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8018-6586 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-6586?
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What is the minimum amount of 8018-6586 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-6586
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-6586
  • 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 8018-6586 available by request