8249-4013 Screening compound: 2-cyclopropyl-7,8-dimethoxy-3-sulfanylidene-1H,2H,3H,5H,10H,10aH-imidazo[1,5-b]isoquinolin-1-one

8249-4013 Screening compound: 2-cyclopropyl-7,8-dimethoxy-3-sulfanylidene-1H,2H,3H,5H,10H,10aH-imidazo[1,5-b]isoquinolin-1-one
8249-4013 Screening compound: 2-cyclopropyl-7,8-dimethoxy-3-sulfanylidene-1H,2H,3H,5H,10H,10aH-imidazo[1,5-b]isoquinolin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8249-4013
2-cyclopropyl-7,8-dimethoxy-3-sulfanylidene-1H,2H,3H,5H,10H,10aH-imidazo[1,5-b]isoquinolin-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

8249-4013

Molecular Formula

C16H18N2O3S (C16 H18 N2 O3 S)

Compound Name

2-cyclopropyl-7,8-dimethoxy-3-sulfanylidene-1H,2H,3H,5H,10H,10aH-imidazo[1,5-b]isoquinolin-1-one

IUPAC name

2-cyclopropyl-78-dimethoxy-3-sulfanylidene-1H2H3H5H10H10aH-imidazo[15-b]isoquinolin-1-one

SMILES

COc1cc(CC(C(N2C3CC3)=O)N(C3)C2=S)c3cc1OC

InChI

InChI=1S/C16H18N2O3S/c1-20-13-6-9-5-12-15(19)18(11-3-4-11)16(22)17(12)8-10(9)7-14(13)21-2/h6-7,11-12H,3-5,8H2,1-2H3/t12-/m1/s1

InChI Key

ISOMRGOBRCPXAC-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD06755311

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

318.4

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.716

Distribution Coefficient, logD

1.716

Water Solubility, LogSw

-2.16

Polar Surface Area

34.125

Acid Dissociation Constant (pKa)

16.87

Base Dissociation Constant (pKb)

-6.86

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

8249-4013 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8249-4013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8249-4013?
Check Price and Availability of 8249-4013, 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 8249-4013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8249-4013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8249-4013
  • 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 8249-4013 available by request