A0060891 Screening compound: 3-(2-phenylethyl)-2-sulfanylidene-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2,3,4-tetrahydroquinazolin-4-one

A0060891 Screening compound: 3-(2-phenylethyl)-2-sulfanylidene-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2,3,4-tetrahydroquinazolin-4-one
A0060891 Screening compound: 3-(2-phenylethyl)-2-sulfanylidene-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2,3,4-tetrahydroquinazolin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound A0060891
3-(2-phenylethyl)-2-sulfanylidene-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2,3,4-tetrahydroquinazolin-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

A0060891

Molecular Formula

C26H23N3O2S (C26 H23 N3 O2 S)

Compound Name

3-(2-phenylethyl)-2-sulfanylidene-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2,3,4-tetrahydroquinazolin-4-one

IUPAC name

3-(2-phenylethyl)-2-sulfanylidene-7-(1234-tetrahydroisoquinoline-2-carbonyl)-1234-tetrahydroquinazolin-4-one

SMILES

O=C(c(cc1)cc(NC(N2CCc3ccccc3)=S)c1C2=O)N(CC1)Cc2c1cccc2

InChI

InChI=1S/C26H23N3O2S/c30-24(28-14-13-19-8-4-5-9-21(19)17-28)20-10-11-22-23(16-20)27-26(32)29(25(22)31)15-12-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2,(H,27,32)

InChI Key

OYAMGEVRLNBHOW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14713576

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.55

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.375

Distribution Coefficient, logD

4.374

Water Solubility, LogSw

-4.31

Polar Surface Area

43.606

Acid Dissociation Constant (pKa)

9.87

Base Dissociation Constant (pKb)

-5.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.20

A0060891 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 A0060891 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0060891?
Check Price and Availability of A0060891, 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 A0060891 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0060891
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0060891
  • 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 A0060891 available by request