8011-8577 Screening compound: 2-{[(4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-(2-methylphenyl)-4(3H)-quinazolinone

8011-8577 Screening compound: 2-{[(4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-(2-methylphenyl)-4(3H)-quinazolinone
8011-8577 Screening compound: 2-{[(4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-(2-methylphenyl)-4(3H)-quinazolinone alternative view

Chemical Structure Depiction of ChemDiv screening compound 8011-8577
2-{[(4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-(2-methylphenyl)-4(3H)-quinazolinone

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

8011-8577

Molecular Formula

C30H29N5OS (C30 H29 N5 OS)

Compound Name

2-{[(4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-(2-methylphenyl)-4(3H)-quinazolinone

IUPAC name

2-{[(4-cyclohexyl-5-phenyl-4H-124-triazol-3-yl)sulfanyl]methyl}-3-(2-methylphenyl)-34-dihydroquinazolin-4-one

SMILES

Cc(cccc1)c1N(C(CSc1nnc(-c2ccccc2)n1C1CCCCC1)=Nc1c2cccc1)C2=O

InChI

InChI=1S/C30H29N5OS/c1-21-12-8-11-19-26(21)35-27(31-25-18-10-9-17-24(25)29(35)36)20-37-30-33-32-28(22-13-4-2-5-14-22)34(30)23-15-6-3-7-16-23/h2,4-5,8-14,17-19,23H,3,6-7,15-16,20H2,1H3

InChI Key

MSECPBKYDUIFMW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02853021

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.66

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.786

Distribution Coefficient, logD

5.707

Water Solubility, LogSw

-5.47

Polar Surface Area

48.872

Acid Dissociation Constant (pKa)

16.12

Base Dissociation Constant (pKb)

6.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.67

8011-8577 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 8011-8577 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8011-8577?
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What is the minimum amount of 8011-8577 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8011-8577
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8011-8577
  • 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 8011-8577 available by request