A0016369 Screening compound: 7-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-3-pentyl-4(3H)-quinazolinone

A0016369 Screening compound: 7-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-3-pentyl-4(3H)-quinazolinone
A0016369 Screening compound: 7-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-3-pentyl-4(3H)-quinazolinone alternative view

Chemical Structure Depiction of ChemDiv screening compound A0016369
7-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-3-pentyl-4(3H)-quinazolinone

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

A0016369

Molecular Formula

C29H35N3O3S (C29 H35 N3 O3 S)

Compound Name

7-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-3-pentyl-4(3H)-quinazolinone

IUPAC name

2-[(33-dimethyl-2-oxobutyl)sulfanyl]-3-pentyl-7-(1234-tetrahydroisoquinoline-2-carbonyl)-34-dihydroquinazolin-4-one

SMILES

CCCCCN1C(SCC(C(C)(C)C)=O)=Nc(cc(cc2)C(N(CC3)Cc4c3cccc4)=O)c2C1=O

InChI

InChI=1S/C29H35N3O3S/c1-5-6-9-15-32-27(35)23-13-12-21(17-24(23)30-28(32)36-19-25(33)29(2,3)4)26(34)31-16-14-20-10-7-8-11-22(20)18-31/h7-8,10-13,17H,5-6,9,14-16,18-19H2,1-4H3

InChI Key

KUZNQSZJKBDAAP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02111310

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

505.68

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.621

Distribution Coefficient, logD

5.621

Water Solubility, LogSw

-5.20

Polar Surface Area

55.850

Acid Dissociation Constant (pKa)

25.26

Base Dissociation Constant (pKb)

0.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.83

A0016369 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 A0016369 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0016369?
Check Price and Availability of A0016369, 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 A0016369 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0016369
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0016369
  • 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 A0016369 available by request