8016-0589 Screening compound: 2-{[3-(3-methoxyphenyl)-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl]thio}-N,N-dipropylacetamide

8016-0589 Screening compound: 2-{[3-(3-methoxyphenyl)-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl]thio}-N,N-dipropylacetamide
8016-0589 Screening compound: 2-{[3-(3-methoxyphenyl)-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl]thio}-N,N-dipropylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-0589
2-{[3-(3-methoxyphenyl)-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl]thio}-N,N-dipropylacetamide

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

8016-0589

Molecular Formula

C32H39N3O3S (C32 H39 N3 O3 S)

Compound Name

2-{[3-(3-methoxyphenyl)-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl]thio}-N,N-dipropylacetamide

IUPAC name

2-[3-(3-methoxyphenyl)-4-oxo-46-dihydro-3H-spiro[benzo[h]quinazoline-51'-cyclohexan]-2-ylsulfanyl]-NN-dipropylacetamide

SMILES

CCCN(CCC)C(CSC(N1c2cc(OC)ccc2)=NC(c2c(CC34CCCCC4)cccc2)=C3C1=O)=O

InChI

InChI=1S/C32H39N3O3S/c1-4-18-34(19-5-2)27(36)22-39-31-33-29-26-15-8-7-12-23(26)21-32(16-9-6-10-17-32)28(29)30(37)35(31)24-13-11-14-25(20-24)38-3/h7-8,11-15,20H,4-6,9-10,16-19,21-22H2,1-3H3

InChI Key

ILWGJNVENFUELF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03296429

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

545.75

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.420

Distribution Coefficient, logD

6.130

Water Solubility, LogSw

-5.67

Polar Surface Area

48.665

Acid Dissociation Constant (pKa)

23.30

Base Dissociation Constant (pKb)

7.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.88

8016-0589 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 8016-0589 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-0589?
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What is the minimum amount of 8016-0589 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-0589
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-0589
  • 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 8016-0589 available by request