A0062248 Screening compound: N-{[4-(2,5-dimethylphenyl)-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(morpholine-4-sulfonyl)benzamide

A0062248 Screening compound: N-{[4-(2,5-dimethylphenyl)-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(morpholine-4-sulfonyl)benzamide
A0062248 Screening compound: N-{[4-(2,5-dimethylphenyl)-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(morpholine-4-sulfonyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0062248
N-{[4-(2,5-dimethylphenyl)-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(morpholine-4-sulfonyl)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

A0062248

Molecular Formula

C27H30N8O5S3 (C27 H30 N8 O5 S3)

Compound Name

N-{[4-(2,5-dimethylphenyl)-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(morpholine-4-sulfonyl)benzamide

IUPAC name

N-{[4-(25-dimethylphenyl)-5-({[(5-methyl-134-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-124-triazol-3-yl]methyl}-4-(morpholine-4-sulfonyl)benzamide

SMILES

Cc1nnc(NC(CSc2nnc(CNC(c(cc3)ccc3S(N3CCOCC3)(=O)=O)=O)n2-c2c(C)ccc(C)c2)=O)s1

InChI

InChI=1S/C27H30N8O5S3/c1-17-4-5-18(2)22(14-17)35-23(31-33-27(35)41-16-24(36)29-26-32-30-19(3)42-26)15-28-25(37)20-6-8-21(9-7-20)43(38,39)34-10-12-40-13-11-34/h4-9,14H,10-13,15-16H2,1-3H3,(H,28,37)(H,29,32,36)

InChI Key

XPHPCDVWWFPVLQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02112449

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

642.78

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

2.462

Distribution Coefficient, logD

2.421

Water Solubility, LogSw

-2.73

Polar Surface Area

136.193

Acid Dissociation Constant (pKa)

8.41

Base Dissociation Constant (pKb)

1.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

A0062248 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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 A0062248 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of A0062248 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0062248
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0062248
  • 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 A0062248 available by request