A0015888 Screening compound: ethyl 2-({7-[(3,4-dimethoxyanilino)carbonyl]-4-oxo-3-phenethyl-3,4-dihydro-2-quinazolinyl}sulfanyl)acetate

A0015888 Screening compound: ethyl 2-({7-[(3,4-dimethoxyanilino)carbonyl]-4-oxo-3-phenethyl-3,4-dihydro-2-quinazolinyl}sulfanyl)acetate
A0015888 Screening compound: ethyl 2-({7-[(3,4-dimethoxyanilino)carbonyl]-4-oxo-3-phenethyl-3,4-dihydro-2-quinazolinyl}sulfanyl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound A0015888
ethyl 2-({7-[(3,4-dimethoxyanilino)carbonyl]-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

A0015888

Molecular Formula

C29H29N3O6S (C29 H29 N3 O6 S)

Compound Name

ethyl 2-({7-[(3,4-dimethoxyanilino)carbonyl]-4-oxo-3-phenethyl-3,4-dihydro-2-quinazolinyl}sulfanyl)acetate

IUPAC name

ethyl 2-({7-[(34-dimethoxyphenyl)carbamoyl]-4-oxo-3-(2-phenylethyl)-34-dihydroquinazolin-2-yl}sulfanyl)acetate

SMILES

CCOC(CSC(N1CCc2ccccc2)=Nc(cc(cc2)C(Nc(cc3)cc(OC)c3OC)=O)c2C1=O)=O

InChI

InChI=1S/C29H29N3O6S/c1-4-38-26(33)18-39-29-31-23-16-20(27(34)30-21-11-13-24(36-2)25(17-21)37-3)10-12-22(23)28(35)32(29)15-14-19-8-6-5-7-9-19/h5-13,16-17H,4,14-15,18H2,1-3H3,(H,30,34)

InChI Key

AVXAZNOXAWQJJR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02648975

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

547.63

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.163

Distribution Coefficient, logD

4.160

Water Solubility, LogSw

-4.20

Polar Surface Area

84.532

Acid Dissociation Constant (pKa)

9.64

Base Dissociation Constant (pKb)

-0.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.14

A0015888 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 A0015888 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0015888?
Check Price and Availability of A0015888, 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 A0015888 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0015888
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0015888
  • 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 A0015888 available by request