A0016088 Screening compound: ethyl 2-({3-cyclohexyl-7-[(3,4-dimethoxyphenyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-2-yl}sulfanyl)acetate

A0016088 Screening compound: ethyl 2-({3-cyclohexyl-7-[(3,4-dimethoxyphenyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-2-yl}sulfanyl)acetate
A0016088 Screening compound: ethyl 2-({3-cyclohexyl-7-[(3,4-dimethoxyphenyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-2-yl}sulfanyl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound A0016088
ethyl 2-({3-cyclohexyl-7-[(3,4-dimethoxyphenyl)carbamoyl]-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

A0016088

Molecular Formula

C27H31N3O6S (C27 H31 N3 O6 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(CSC(N1C2CCCCC2)=Nc(cc(cc2)C(Nc(cc3)cc(OC)c3OC)=O)c2C1=O)=O

InChI

InChI=1S/C27H31N3O6S/c1-4-36-24(31)16-37-27-29-21-14-17(25(32)28-18-11-13-22(34-2)23(15-18)35-3)10-12-20(21)26(33)30(27)19-8-6-5-7-9-19/h10-15,19H,4-9,16H2,1-3H3,(H,28,32)

InChI Key

CXSUZSXYCDEXLZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02111206

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

525.63

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.133

Distribution Coefficient, logD

4.131

Water Solubility, LogSw

-4.31

Polar Surface Area

83.775

Acid Dissociation Constant (pKa)

9.64

Base Dissociation Constant (pKb)

-1.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.70

A0016088 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 A0016088 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0016088?
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What is the minimum amount of A0016088 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0016088
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0016088
  • 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 A0016088 available by request