A0015769 Screening compound: 3-benzyl-2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3,4-dihydroquinazolin-4-one

A0015769 Screening compound: 3-benzyl-2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3,4-dihydroquinazolin-4-one
A0015769 Screening compound: 3-benzyl-2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3,4-dihydroquinazolin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound A0015769
3-benzyl-2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3,4-dihydroquinazolin-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

A0015769

Molecular Formula

C31H31N3O3S (C31 H31 N3 O3 S)

Compound Name

3-benzyl-2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3,4-dihydroquinazolin-4-one

IUPAC name

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

SMILES

CC(C)(C)C(CSC(N1Cc2ccccc2)=Nc(cc(cc2)C(N(CC3)Cc4c3cccc4)=O)c2C1=O)=O

InChI

InChI=1S/C31H31N3O3S/c1-31(2,3)27(35)20-38-30-32-26-17-23(28(36)33-16-15-22-11-7-8-12-24(22)19-33)13-14-25(26)29(37)34(30)18-21-9-5-4-6-10-21/h4-14,17H,15-16,18-20H2,1-3H3

InChI Key

CLTJMUIMBQFDJB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02112247

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

525.67

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.312

Distribution Coefficient, logD

5.312

Water Solubility, LogSw

-5.24

Polar Surface Area

55.600

Acid Dissociation Constant (pKa)

25.26

Base Dissociation Constant (pKb)

0.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.00

A0015769 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with A0015769 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0015769?
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What is the minimum amount of A0015769 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0015769
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0015769
  • 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 A0015769 available by request