A0016091 Screening compound: ethyl 2-{[3-cyclohexyl-7-(morpholine-4-carbonyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetate

A0016091 Screening compound: ethyl 2-{[3-cyclohexyl-7-(morpholine-4-carbonyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetate
A0016091 Screening compound: ethyl 2-{[3-cyclohexyl-7-(morpholine-4-carbonyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound A0016091
ethyl 2-{[3-cyclohexyl-7-(morpholine-4-carbonyl)-4-oxo-3,4-dihydroquinazolin-2-yl]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

A0016091

Molecular Formula

C23H29N3O5S (C23 H29 N3 O5 S)

Compound Name

ethyl 2-{[3-cyclohexyl-7-(morpholine-4-carbonyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetate

IUPAC name

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

SMILES

CCOC(CSC(N1C2CCCCC2)=Nc(cc(cc2)C(N3CCOCC3)=O)c2C1=O)=O

InChI

InChI=1S/C23H29N3O5S/c1-2-31-20(27)15-32-23-24-19-14-16(21(28)25-10-12-30-13-11-25)8-9-18(19)22(29)26(23)17-6-4-3-5-7-17/h8-9,14,17H,2-7,10-13,15H2,1H3

InChI Key

QLBUNVPVLBOONK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649000

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.57

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.437

Distribution Coefficient, logD

2.437

Water Solubility, LogSw

-2.85

Polar Surface Area

69.980

Acid Dissociation Constant (pKa)

28.23

Base Dissociation Constant (pKb)

0.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

56.50

A0016091 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 A0016091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0016091?
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What is the minimum amount of A0016091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0016091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0016091
  • 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 A0016091 available by request