1185-0575 Screening compound: 2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethan-1-one

1185-0575 Screening compound: 2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethan-1-one
1185-0575 Screening compound: 2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 1185-0575
2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethan-1-one

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

1185-0575

Molecular Formula

C16H13N3O3S (C16 H13 N3 O3 S)

Compound Name

2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethan-1-one

IUPAC name

2-[(1-methyl-1H-13-benzodiazol-2-yl)sulfanyl]-1-(4-nitrophenyl)ethan-1-one

SMILES

Cn1c(SCC(c(cc2)ccc2[N+]([O-])=O)=O)nc2c1cccc2

InChI

InChI=1S/C16H13N3O3S/c1-18-14-5-3-2-4-13(14)17-16(18)23-10-15(20)11-6-8-12(9-7-11)19(21)22/h2-9H,10H2,1H3

InChI Key

BPTANYFQUOPQTQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00519118

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.36

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.445

Distribution Coefficient, logD

3.436

Water Solubility, LogSw

-3.92

Polar Surface Area

58.187

Acid Dissociation Constant (pKa)

17.52

Base Dissociation Constant (pKb)

5.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

1185-0575 in Drug Discovery

Included in Screening Libraries

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

Immunological Library (6760 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Mechanism of action:
  • Epigenetic
Targets:
  • Others

References: we are preparing a list of scientific research reports with 1185-0575 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1185-0575?
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What is the minimum amount of 1185-0575 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1185-0575
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1185-0575
  • 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 1185-0575 available by request