A0016080 Screening compound: ethyl 2-({3-cyclohexyl-7-[(diethylamino)carbonyl]-4-oxo-3,4-dihydro-2-quinazolinyl}sulfanyl)acetate

A0016080 Screening compound: ethyl 2-({3-cyclohexyl-7-[(diethylamino)carbonyl]-4-oxo-3,4-dihydro-2-quinazolinyl}sulfanyl)acetate
A0016080 Screening compound: ethyl 2-({3-cyclohexyl-7-[(diethylamino)carbonyl]-4-oxo-3,4-dihydro-2-quinazolinyl}sulfanyl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound A0016080
ethyl 2-({3-cyclohexyl-7-[(diethylamino)carbonyl]-4-oxo-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

A0016080

Molecular Formula

C23H31N3O4S (C23 H31 N3 O4 S)

Compound Name

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

IUPAC name

ethyl 2-{[3-cyclohexyl-7-(diethylcarbamoyl)-4-oxo-34-dihydroquinazolin-2-yl]sulfanyl}acetate

SMILES

CCN(CC)C(c(cc1)cc(N=C(N2C3CCCCC3)SCC(OCC)=O)c1C2=O)=O

InChI

InChI=1S/C23H31N3O4S/c1-4-25(5-2)21(28)16-12-13-18-19(14-16)24-23(31-15-20(27)30-6-3)26(22(18)29)17-10-8-7-9-11-17/h12-14,17H,4-11,15H2,1-3H3

InChI Key

PHJHUXJRKUDLBI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02648999

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.58

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

3.246

Distribution Coefficient, logD

3.246

Water Solubility, LogSw

-3.54

Polar Surface Area

61.355

Acid Dissociation Constant (pKa)

28.23

Base Dissociation Constant (pKb)

0.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

56.52

A0016080 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 A0016080 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0016080?
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What is the minimum amount of A0016080 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0016080
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0016080
  • 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 A0016080 available by request