8016-0587 Screening compound: N-(2,4-dimethylphenyl)-2-[(4-ethyl-5-oxo-5,7-dihydro-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-1-yl)thio]acetamide

8016-0587 Screening compound: N-(2,4-dimethylphenyl)-2-[(4-ethyl-5-oxo-5,7-dihydro-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-1-yl)thio]acetamide
8016-0587 Screening compound: N-(2,4-dimethylphenyl)-2-[(4-ethyl-5-oxo-5,7-dihydro-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-1-yl)thio]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-0587
N-(2,4-dimethylphenyl)-2-[(4-ethyl-5-oxo-5,7-dihydro-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-1-yl)thio]acetamide

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

8016-0587

Molecular Formula

C30H33N5O2S (C30 H33 N5 O2 S)

Compound Name

N-(2,4-dimethylphenyl)-2-[(4-ethyl-5-oxo-5,7-dihydro-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-1-yl)thio]acetamide

IUPAC name

N-(24-dimethylphenyl)-2-{12'-ethyl-11'-oxo-12'14'15'17'-tetraazaspiro[cyclohexane-19'-tetracyclo[8.7.0.0^{27}.0^{1317}]heptadecane]-1'(10')2'(7')3'5'13'15'-hexaen-16'-ylsulfanyl}acetamide

SMILES

CCN(c(n1C2=C3C4(CCCCC4)Cc4c2cccc4)nnc1SCC(Nc1c(C)cc(C)cc1)=O)C3=O

InChI

InChI=1S/C30H33N5O2S/c1-4-34-27(37)25-26(22-11-7-6-10-21(22)17-30(25)14-8-5-9-15-30)35-28(34)32-33-29(35)38-18-24(36)31-23-13-12-19(2)16-20(23)3/h6-7,10-13,16H,4-5,8-9,14-15,17-18H2,1-3H3,(H,31,36)

InChI Key

OUTXBHKHSMRDQH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03287476

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

527.69

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.633

Distribution Coefficient, logD

5.633

Water Solubility, LogSw

-5.18

Polar Surface Area

61.835

Acid Dissociation Constant (pKa)

12.53

Base Dissociation Constant (pKb)

0.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

8016-0587 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 8016-0587 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-0587?
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What is the minimum amount of 8016-0587 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-0587
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-0587
  • 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 8016-0587 available by request