J084-0463 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-{[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl}propanamide

J084-0463 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-{[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl}propanamide
J084-0463 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-{[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J084-0463
N-(2H-1,3-benzodioxol-5-yl)-2-{[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl}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

J084-0463

Molecular Formula

C26H21N5O4S (C26 H21 N5 O4 S)

Compound Name

N-(2H-1,3-benzodioxol-5-yl)-2-{[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl}propanamide

IUPAC name

N-(2H-13-benzodioxol-5-yl)-2-{[5-(4-methoxyphenyl)-[124]triazolo[43-c]quinazolin-3-yl]sulfanyl}propanamide

SMILES

CC(C(Nc(cc1)cc2c1OCO2)=O)Sc1nnc2n1c(-c(cc1)ccc1OC)nc1c2cccc1

InChI

InChI=1S/C26H21N5O4S/c1-15(25(32)27-17-9-12-21-22(13-17)35-14-34-21)36-26-30-29-24-19-5-3-4-6-20(19)28-23(31(24)26)16-7-10-18(33-2)11-8-16/h3-13,15H,14H2,1-2H3,(H,27,32)/t15-/m0/s1

InChI Key

KGIFUNLRGMJDCF-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD27224509

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.108

Distribution Coefficient, logD

5.103

Water Solubility, LogSw

-5.19

Polar Surface Area

78.332

Acid Dissociation Constant (pKa)

11.27

Base Dissociation Constant (pKb)

5.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.40

J084-0463 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

CNS Targets (44014 compounds)

Protein Kinases Inhibitors Library (36801 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Nervous system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with J084-0463 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J084-0463?
Check Price and Availability of J084-0463, 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 J084-0463 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J084-0463
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J084-0463
  • 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 J084-0463 available by request