D481-0114 Screening compound: 3-(5-methyl-2-{[(4-methylphenyl)methyl]amino}-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(naphthalen-1-yl)propanamide

D481-0114 Screening compound: 3-(5-methyl-2-{[(4-methylphenyl)methyl]amino}-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(naphthalen-1-yl)propanamide
D481-0114 Screening compound: 3-(5-methyl-2-{[(4-methylphenyl)methyl]amino}-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(naphthalen-1-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D481-0114
3-(5-methyl-2-{[(4-methylphenyl)methyl]amino}-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(naphthalen-1-yl)propanamide

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

D481-0114

Molecular Formula

C27H26N6O2 (C27 H26 N6 O2)

Compound Name

3-(5-methyl-2-{[(4-methylphenyl)methyl]amino}-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(naphthalen-1-yl)propanamide

IUPAC name

3-(5-methyl-2-{[(4-methylphenyl)methyl]amino}-7-oxo-4H7H-[124]triazolo[15-a]pyrimidin-6-yl)-N-(naphthalen-1-yl)propanamide

SMILES

Cc1ccc(CNc(nc2NC(C)=C3CCC(Nc4cccc5ccccc45)=O)nn2C3=O)cc1

InChI

InChI=1S/C27H26N6O2/c1-17-10-12-19(13-11-17)16-28-26-31-27-29-18(2)21(25(35)33(27)32-26)14-15-24(34)30-23-9-5-7-20-6-3-4-8-22(20)23/h3-13H,14-16H2,1-2H3,(H,30,34)(H2,28,29,31,32)

InChI Key

UBGHZRVAZIAIQH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD13919751

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.746

Distribution Coefficient, logD

3.703

Water Solubility, LogSw

-3.90

Polar Surface Area

83.800

Acid Dissociation Constant (pKa)

8.38

Base Dissociation Constant (pKb)

-0.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.50

D481-0114 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with D481-0114 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D481-0114?
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What is the minimum amount of D481-0114 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D481-0114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D481-0114
  • 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 D481-0114 available by request