8014-6873 Screening compound: 10-cyano-2-methyl-4,17-diphenyl-15-thioxo-1,2,3,3a,4,14,15,16,17,17a-decahydro[1,4]benzodioxino[2',3':7,8]chromeno[3,2-i]quinazolin-9-yl cyanide

8014-6873 Screening compound: 10-cyano-2-methyl-4,17-diphenyl-15-thioxo-1,2,3,3a,4,14,15,16,17,17a-decahydro[1,4]benzodioxino[2',3':7,8]chromeno[3,2-i]quinazolin-9-yl cyanide
8014-6873 Screening compound: 10-cyano-2-methyl-4,17-diphenyl-15-thioxo-1,2,3,3a,4,14,15,16,17,17a-decahydro[1,4]benzodioxino[2',3':7,8]chromeno[3,2-i]quinazolin-9-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-6873
10-cyano-2-methyl-4,17-diphenyl-15-thioxo-1,2,3,3a,4,14,15,16,17,17a-decahydro[1,4]benzodioxino[2',3':7,8]chromeno[3,2-i]quinazolin-9-yl cyanide

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

8014-6873

Molecular Formula

C36H28N4O3S (C36 H28 N4 O3 S)

Compound Name

10-cyano-2-methyl-4,17-diphenyl-15-thioxo-1,2,3,3a,4,14,15,16,17,17a-decahydro[1,4]benzodioxino[2',3':7,8]chromeno[3,2-i]quinazolin-9-yl cyanide

IUPAC name

18-methyl-1521-diphenyl-23-sulfanylidene-31026-trioxa-2224-diazahexacyclo[12.12.0.0^{211}.0^{49}.0^{1625}.0^{2025}]hexacosa-1(14)2(11)4(9)5712-hexaene-67-dicarbonitrile

SMILES

CC(CC12)CC(C(c3ccccc3)NC(N3)=S)C13Oc1c3Oc(cc(c(C#N)c4)C#N)c4Oc3ccc1C2c1ccccc1

InChI

InChI=1S/C36H28N4O3S/c1-20-14-26-31(21-8-4-2-5-9-21)25-12-13-28-34(42-30-17-24(19-38)23(18-37)16-29(30)41-28)33(25)43-36(26)27(15-20)32(39-35(44)40-36)22-10-6-3-7-11-22/h2-13,16-17,20,26-27,31-32H,14-15H2,1H3,(H2,39,40,44)

InChI Key

YLLRRLZCSIKPDW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03819427

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

596.71

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

8.685

Distribution Coefficient, logD

8.685

Water Solubility, LogSw

-5.63

Polar Surface Area

79.228

Acid Dissociation Constant (pKa)

14.38

Base Dissociation Constant (pKb)

-5.22

Number of Chiral Centers

6.00

Percent sp3 carbon bonding

25.00

8014-6873 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 8014-6873 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-6873?
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What is the minimum amount of 8014-6873 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-6873
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-6873
  • 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 8014-6873 available by request