C301-8022 Screening compound: 5-benzyl-1,3-dimethyl-6-sulfanyl-3,5-dihydroimidazo[4,5-f][1,3]benzimidazol-2(1H)-one

C301-8022 Screening compound: 5-benzyl-1,3-dimethyl-6-sulfanyl-3,5-dihydroimidazo[4,5-f][1,3]benzimidazol-2(1H)-one
C301-8022 Screening compound: 5-benzyl-1,3-dimethyl-6-sulfanyl-3,5-dihydroimidazo[4,5-f][1,3]benzimidazol-2(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C301-8022
5-benzyl-1,3-dimethyl-6-sulfanyl-3,5-dihydroimidazo[4,5-f][1,3]benzimidazol-2(1H)-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

C301-8022

Molecular Formula

C17H16N4OS (C17 H16 N4 OS)

Compound Name

5-benzyl-1,3-dimethyl-6-sulfanyl-3,5-dihydroimidazo[4,5-f][1,3]benzimidazol-2(1H)-one

IUPAC name

12-benzyl-46-dimethyl-11-sulfanyl-461012-tetraazatricyclo[7.3.0.0^{37}]dodeca-13(7)810-tetraen-5-one

SMILES

CN(c(c(N1C)c2)cc(n3Cc4ccccc4)c2nc3S)C1=O

InChI

InChI=1S/C17H16N4OS/c1-19-14-8-12-13(9-15(14)20(2)17(19)22)21(16(23)18-12)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,18,23)

InChI Key

LRUQITUBJWJENR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD13899643

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

324.41

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.267

Distribution Coefficient, logD

3.267

Water Solubility, LogSw

-3.53

Polar Surface Area

26.907

Acid Dissociation Constant (pKa)

11.72

Base Dissociation Constant (pKb)

4.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

C301-8022 in Drug Discovery

Included in Screening Libraries

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

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C301-8022 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C301-8022?
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What is the minimum amount of C301-8022 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C301-8022
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C301-8022
  • 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 C301-8022 available by request