A0016092 Screening compound: ethyl 2-[(7-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}-3-cyclohexyl-4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]acetate

A0016092 Screening compound: ethyl 2-[(7-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}-3-cyclohexyl-4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]acetate
A0016092 Screening compound: ethyl 2-[(7-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}-3-cyclohexyl-4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound A0016092
ethyl 2-[(7-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}-3-cyclohexyl-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

A0016092

Molecular Formula

C27H35N3O4S (C27 H35 N3 O4 S)

Compound Name

ethyl 2-[(7-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}-3-cyclohexyl-4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]acetate

IUPAC name

ethyl 2-[(7-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}-3-cyclohexyl-4-oxo-34-dihydroquinazolin-2-yl)sulfanyl]acetate

SMILES

CCOC(CSC(N1C2CCCCC2)=Nc(cc(cc2)C(NCCC3=CCCCC3)=O)c2C1=O)=O

InChI

InChI=1S/C27H35N3O4S/c1-2-34-24(31)18-35-27-29-23-17-20(25(32)28-16-15-19-9-5-3-6-10-19)13-14-22(23)26(33)30(27)21-11-7-4-8-12-21/h9,13-14,17,21H,2-8,10-12,15-16,18H2,1H3,(H,28,32)

InChI Key

CEGBSHHRKCNUBS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02111207

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

497.66

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.568

Distribution Coefficient, logD

4.568

Water Solubility, LogSw

-4.35

Polar Surface Area

69.870

Acid Dissociation Constant (pKa)

13.47

Base Dissociation Constant (pKb)

0.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.60

A0016092 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 A0016092 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0016092?
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What is the minimum amount of A0016092 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0016092
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0016092
  • 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 A0016092 available by request