A0062133 Screening compound: N-{[4-(2-methoxyphenyl)-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide

A0062133 Screening compound: N-{[4-(2-methoxyphenyl)-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide
A0062133 Screening compound: N-{[4-(2-methoxyphenyl)-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0062133
N-{[4-(2-methoxyphenyl)-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-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

A0062133

Molecular Formula

C26H28N8O5S3 (C26 H28 N8 O5 S3)

Compound Name

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

IUPAC name

N-{[4-(2-methoxyphenyl)-5-({[(5-methyl-134-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-124-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide

SMILES

Cc1nnc(NC(CSc2nnc(CNC(c(cc3)ccc3S(N3CCCC3)(=O)=O)=O)n2-c(cccc2)c2OC)=O)s1

InChI

InChI=1S/C26H28N8O5S3/c1-17-29-31-25(41-17)28-23(35)16-40-26-32-30-22(34(26)20-7-3-4-8-21(20)39-2)15-27-24(36)18-9-11-19(12-10-18)42(37,38)33-13-5-6-14-33/h3-4,7-12H,5-6,13-16H2,1-2H3,(H,27,36)(H,28,31,35)

InChI Key

LSTUZAWPSXPSDR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02088070

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

628.76

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

1.965

Distribution Coefficient, logD

1.924

Water Solubility, LogSw

-2.58

Polar Surface Area

136.281

Acid Dissociation Constant (pKa)

8.41

Base Dissociation Constant (pKb)

3.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

A0062133 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 A0062133 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of A0062133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0062133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0062133
  • 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 A0062133 available by request