5585-0390 Screening compound: 4-benzyl-6,6-dimethyl-1-sulfanyl-6,7-dihydrobenzo[h][1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one

5585-0390 Screening compound: 4-benzyl-6,6-dimethyl-1-sulfanyl-6,7-dihydrobenzo[h][1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
5585-0390 Screening compound: 4-benzyl-6,6-dimethyl-1-sulfanyl-6,7-dihydrobenzo[h][1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5585-0390
4-benzyl-6,6-dimethyl-1-sulfanyl-6,7-dihydrobenzo[h][1,2,4]triazolo[4,3-a]quinazolin-5(4H)-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

5585-0390

Molecular Formula

C22H20N4OS (C22 H20 N4 OS)

Compound Name

4-benzyl-6,6-dimethyl-1-sulfanyl-6,7-dihydrobenzo[h][1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one

IUPAC name

12-benzyl-99-dimethyl-16-sulfanyl-12141517-tetraazatetracyclo[8.7.0.0^{27}.0^{1317}]heptadeca-1(10)2(7)351315-hexaen-11-one

SMILES

CC(C)(Cc1c2cccc1)C1=C2n2c(S)nnc2N(Cc2ccccc2)C1=O

InChI

InChI=1S/C22H20N4OS/c1-22(2)12-15-10-6-7-11-16(15)18-17(22)19(27)25(13-14-8-4-3-5-9-14)20-23-24-21(28)26(18)20/h3-11H,12-13H2,1-2H3,(H,24,28)

InChI Key

ICMFBUKRYFPYQV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03719754

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.490

Distribution Coefficient, logD

2.458

Water Solubility, LogSw

-4.55

Polar Surface Area

38.212

Acid Dissociation Constant (pKa)

5.37

Base Dissociation Constant (pKb)

-1.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

5585-0390 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 5585-0390 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5585-0390?
Check Price and Availability of 5585-0390, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5585-0390 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5585-0390
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5585-0390
  • 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 5585-0390 available by request