8018-6654 Screening compound: N-[(4-methylphenyl)methyl]-2-({4-phenyl-5-[(quinolin-8-yloxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

8018-6654 Screening compound: N-[(4-methylphenyl)methyl]-2-({4-phenyl-5-[(quinolin-8-yloxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
8018-6654 Screening compound: N-[(4-methylphenyl)methyl]-2-({4-phenyl-5-[(quinolin-8-yloxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-6654
N-[(4-methylphenyl)methyl]-2-({4-phenyl-5-[(quinolin-8-yloxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)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

8018-6654

Molecular Formula

C28H25N5O2S (C28 H25 N5 O2 S)

Compound Name

N-[(4-methylphenyl)methyl]-2-({4-phenyl-5-[(quinolin-8-yloxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

IUPAC name

N-[(4-methylphenyl)methyl]-2-({4-phenyl-5-[(quinolin-8-yloxy)methyl]-4H-124-triazol-3-yl}sulfanyl)acetamide

SMILES

Cc1ccc(CNC(CSc2nnc(COc3cccc4cccnc34)n2-c2ccccc2)=O)cc1

InChI

InChI=1S/C28H25N5O2S/c1-20-12-14-21(15-13-20)17-30-26(34)19-36-28-32-31-25(33(28)23-9-3-2-4-10-23)18-35-24-11-5-7-22-8-6-16-29-27(22)24/h2-16H,17-19H2,1H3,(H,30,34)

InChI Key

NFQBNDQHBUVUIS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08142291

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.183

Distribution Coefficient, logD

4.178

Water Solubility, LogSw

-4.03

Polar Surface Area

67.279

Acid Dissociation Constant (pKa)

13.38

Base Dissociation Constant (pKb)

5.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

8018-6654 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-infective Library (19449 compounds)

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

CNS Targets (44014 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
  • Nervous system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8018-6654 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-6654?
Check Price and Availability of 8018-6654, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8018-6654 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-6654
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-6654
  • 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 8018-6654 available by request