A0061161 Screening compound: 3-[(4-METHOXYPHENYL)METHYL]-7-(4-PHENYLPIPERAZINE-1-CARBONYL)-2-SULFANYLIDENE-1,2,3,4-TETRAHYDROQUINAZOLIN-4-ONE

A0061161 Screening compound: 3-[(4-METHOXYPHENYL)METHYL]-7-(4-PHENYLPIPERAZINE-1-CARBONYL)-2-SULFANYLIDENE-1,2,3,4-TETRAHYDROQUINAZOLIN-4-ONE
A0061161 Screening compound: 3-[(4-METHOXYPHENYL)METHYL]-7-(4-PHENYLPIPERAZINE-1-CARBONYL)-2-SULFANYLIDENE-1,2,3,4-TETRAHYDROQUINAZOLIN-4-ONE alternative view

Chemical Structure Depiction of ChemDiv screening compound A0061161
3-[(4-METHOXYPHENYL)METHYL]-7-(4-PHENYLPIPERAZINE-1-CARBONYL)-2-SULFANYLIDENE-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

A0061161

Molecular Formula

C27H26N4O3S (C27 H26 N4 O3 S)

Compound Name

3-[(4-METHOXYPHENYL)METHYL]-7-(4-PHENYLPIPERAZINE-1-CARBONYL)-2-SULFANYLIDENE-1,2,3,4-TETRAHYDROQUINAZOLIN-4-ONE

IUPAC name

3-[(4-methoxyphenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-2-sulfanylidene-1234-tetrahydroquinazolin-4-one

SMILES

COc1ccc(CN(C(c(ccc(C(N(CC2)CCN2c2ccccc2)=O)c2)c2N2)=O)C2=S)cc1

InChI

InChI=1S/C27H26N4O3S/c1-34-22-10-7-19(8-11-22)18-31-26(33)23-12-9-20(17-24(23)28-27(31)35)25(32)30-15-13-29(14-16-30)21-5-3-2-4-6-21/h2-12,17H,13-16,18H2,1H3,(H,28,35)

InChI Key

SQUSTLVOBOCAHW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649309

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.59

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.025

Distribution Coefficient, logD

4.024

Water Solubility, LogSw

-4.19

Polar Surface Area

54.770

Acid Dissociation Constant (pKa)

10.83

Base Dissociation Constant (pKb)

5.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.22

A0061161 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool

References: we are preparing a list of scientific research reports with A0061161 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0061161?
Check Price and Availability of A0061161, 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 A0061161 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0061161
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0061161
  • 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 A0061161 available by request