C677-0135 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

C677-0135 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
C677-0135 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C677-0135
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

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

C677-0135

Molecular Formula

C25H25N5O3S (C25 H25 N5 O3 S)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(4-methylphenyl)-4H-124-triazol-3-yl}sulfanyl)acetamide

SMILES

Cc(cc1)ccc1-n1c(SCC(NCc(cc2)cc3c2OCO3)=O)nnc1Cc1cccn1C

InChI

InChI=1S/C25H25N5O3S/c1-17-5-8-19(9-6-17)30-23(13-20-4-3-11-29(20)2)27-28-25(30)34-15-24(31)26-14-18-7-10-21-22(12-18)33-16-32-21/h3-12H,13-16H2,1-2H3,(H,26,31)

InChI Key

FWZWETFMJIATPW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04471547

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.853

Distribution Coefficient, logD

3.853

Water Solubility, LogSw

-3.86

Polar Surface Area

70.173

Acid Dissociation Constant (pKa)

14.89

Base Dissociation Constant (pKb)

5.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

C677-0135 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

CNS targets activity set (6557 compounds)

Human Ion Channels Annotated Library (353 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C677-0135 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C677-0135?
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What is the minimum amount of C677-0135 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C677-0135
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C677-0135
  • 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 C677-0135 available by request