C679-3476 Screening compound: 2-[(1H-1,3-benzimidazol-2-ylsulfanyl)methyl]-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one

C679-3476 Screening compound: 2-[(1H-1,3-benzimidazol-2-ylsulfanyl)methyl]-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one
C679-3476 Screening compound: 2-[(1H-1,3-benzimidazol-2-ylsulfanyl)methyl]-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C679-3476
2-[(1H-1,3-benzimidazol-2-ylsulfanyl)methyl]-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-4-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

C679-3476

Molecular Formula

C18H16N4OS2 (C18 H16 N4 OS2)

Compound Name

2-[(1H-1,3-benzimidazol-2-ylsulfanyl)methyl]-6,7,8,9-tetrahydro-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one

IUPAC name

11-[(1H-13-benzodiazol-2-ylsulfanyl)methyl]-8-thia-110-diazatricyclo[7.4.0.0^{27}]trideca-2(7)911-trien-13-one

SMILES

O=C1N(C(CCCC2)=C2S2)C2=NC(CSc2nc(cccc3)c3[nH]2)=C1

InChI

InChI=1S/C18H16N4OS2/c23-16-9-11(10-24-17-20-12-5-1-2-6-13(12)21-17)19-18-22(16)14-7-3-4-8-15(14)25-18/h1-2,5-6,9H,3-4,7-8,10H2,(H,20,21)

InChI Key

DUGUNEMUKWDZNK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14781531

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.820

Distribution Coefficient, logD

2.819

Water Solubility, LogSw

-3.32

Polar Surface Area

44.116

Acid Dissociation Constant (pKa)

13.56

Base Dissociation Constant (pKb)

4.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

C679-3476 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Purinergic Library (3321 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Cardiovascular
  • Metabolic
  • Nervous system
  • Cardiovascular
Targets:
  • GPCR
  • Ion Channels
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C679-3476 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C679-3476?
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What is the minimum amount of C679-3476 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C679-3476
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C679-3476
  • 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 C679-3476 available by request