D058-0230 Screening compound: N~1~-(3-methylphenyl)-2-[(9-methyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazol-3-yl)sulfanyl]acetamide

D058-0230 Screening compound: N~1~-(3-methylphenyl)-2-[(9-methyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazol-3-yl)sulfanyl]acetamide
D058-0230 Screening compound: N~1~-(3-methylphenyl)-2-[(9-methyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazol-3-yl)sulfanyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D058-0230
N~1~-(3-methylphenyl)-2-[(9-methyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazol-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

D058-0230

Molecular Formula

C18H17N5OS (C18 H17 N5 OS)

Compound Name

N~1~-(3-methylphenyl)-2-[(9-methyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazol-3-yl)sulfanyl]acetamide

IUPAC name

2-({7-methyl-2457-tetraazatricyclo[6.4.0.0^{26}]dodeca-1(8)35911-pentaen-3-yl}sulfanyl)-N-(3-methylphenyl)acetamide

SMILES

Cc1cccc(NC(CSc2nnc3n2c(cccc2)c2n3C)=O)c1

InChI

InChI=1S/C18H17N5OS/c1-12-6-5-7-13(10-12)19-16(24)11-25-18-21-20-17-22(2)14-8-3-4-9-15(14)23(17)18/h3-10H,11H2,1-2H3,(H,19,24)

InChI Key

VXPWCCINIKSFQW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05838267

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

351.43

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.924

Distribution Coefficient, logD

2.917

Water Solubility, LogSw

-3.20

Polar Surface Area

48.886

Acid Dissociation Constant (pKa)

13.01

Base Dissociation Constant (pKb)

5.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

D058-0230 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Immunological Library (6760 compounds)

Purinergic Library (3321 compounds)

Targeted Diversity Library (40567 compounds)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Immune system
  • Nervous system
  • Cardiovascular
  • Metabolic
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • GPCR
  • Ion Channels
  • Others
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D058-0230 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D058-0230?
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What is the minimum amount of D058-0230 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D058-0230
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D058-0230
  • 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 D058-0230 available by request