A0015889 Screening compound: ethyl 2-({7-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-4-oxo-3-phenethyl-3,4-dihydro-2-quinazolinyl}sulfanyl)acetate

A0015889 Screening compound: ethyl 2-({7-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-4-oxo-3-phenethyl-3,4-dihydro-2-quinazolinyl}sulfanyl)acetate
A0015889 Screening compound: ethyl 2-({7-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-4-oxo-3-phenethyl-3,4-dihydro-2-quinazolinyl}sulfanyl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound A0015889
ethyl 2-({7-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-4-oxo-3-phenethyl-3,4-dihydro-2-quinazolinyl}sulfanyl)acetate

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

A0015889

Molecular Formula

C30H29N3O4S (C30 H29 N3 O4 S)

Compound Name

ethyl 2-({7-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-4-oxo-3-phenethyl-3,4-dihydro-2-quinazolinyl}sulfanyl)acetate

IUPAC name

ethyl 2-{[4-oxo-3-(2-phenylethyl)-7-(1234-tetrahydroisoquinoline-2-carbonyl)-34-dihydroquinazolin-2-yl]sulfanyl}acetate

SMILES

CCOC(CSC(N1CCc2ccccc2)=Nc(cc(cc2)C(N(CC3)Cc4c3cccc4)=O)c2C1=O)=O

InChI

InChI=1S/C30H29N3O4S/c1-2-37-27(34)20-38-30-31-26-18-23(28(35)32-16-15-22-10-6-7-11-24(22)19-32)12-13-25(26)29(36)33(30)17-14-21-8-4-3-5-9-21/h3-13,18H,2,14-17,19-20H2,1H3

InChI Key

KFFKXKAZQZIWKW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02111148

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

527.64

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.494

Distribution Coefficient, logD

4.494

Water Solubility, LogSw

-4.30

Polar Surface Area

62.490

Acid Dissociation Constant (pKa)

25.26

Base Dissociation Constant (pKb)

1.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.67

A0015889 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with A0015889 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0015889?
Check Price and Availability of A0015889, 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 A0015889 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0015889
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0015889
  • 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 A0015889 available by request