C741-0458 Screening compound: 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(4-methylphenyl)methyl]-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C741-0458 Screening compound: 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(4-methylphenyl)methyl]-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
C741-0458 Screening compound: 1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(4-methylphenyl)methyl]-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C741-0458
1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(4-methylphenyl)methyl]-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

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

C741-0458

Molecular Formula

C32H33N5O2 (C32 H33 N5 O2)

Compound Name

1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(4-methylphenyl)methyl]-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

IUPAC name

1-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-[(4-methylphenyl)methyl]-4H5H-[124]triazolo[43-a]quinazolin-5-one

SMILES

Cc1ccc(CN(c2nnc(CCC(N3CCC(Cc4ccccc4)CC3)=O)n2-c2c3cccc2)C3=O)cc1

InChI

InChI=1S/C32H33N5O2/c1-23-11-13-26(14-12-23)22-36-31(39)27-9-5-6-10-28(27)37-29(33-34-32(36)37)15-16-30(38)35-19-17-25(18-20-35)21-24-7-3-2-4-8-24/h2-14,25H,15-22H2,1H3

InChI Key

IWWJKUSQRMJXPQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06744110

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

519.65

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.886

Distribution Coefficient, logD

4.886

Water Solubility, LogSw

-4.71

Polar Surface Area

55.827

Acid Dissociation Constant (pKa)

21.41

Base Dissociation Constant (pKb)

0.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.30

C741-0458 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with C741-0458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C741-0458?
Check Price and Availability of C741-0458, 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 C741-0458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C741-0458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C741-0458
  • 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 C741-0458 available by request