8016-9893 Screening compound: 2-[4-(2-methyl-5-{3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl}benzenesulfonyl)piperazin-1-yl]ethan-1-ol

8016-9893 Screening compound: 2-[4-(2-methyl-5-{3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl}benzenesulfonyl)piperazin-1-yl]ethan-1-ol
8016-9893 Screening compound: 2-[4-(2-methyl-5-{3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl}benzenesulfonyl)piperazin-1-yl]ethan-1-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9893
2-[4-(2-methyl-5-{3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl}benzenesulfonyl)piperazin-1-yl]ethan-1-ol

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

8016-9893

Molecular Formula

C23H26N6O3S (C23 H26 N6 O3 S)

Compound Name

2-[4-(2-methyl-5-{3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl}benzenesulfonyl)piperazin-1-yl]ethan-1-ol

IUPAC name

2-[4-(2-methyl-5-{3-methyl-[124]triazolo[34-a]phthalazin-6-yl}benzenesulfonyl)piperazin-1-yl]ethan-1-ol

SMILES

Cc1nnc2n1nc(-c1cc(S(N3CCN(CCO)CC3)(=O)=O)c(C)cc1)c1c2cccc1

InChI

InChI=1S/C23H26N6O3S/c1-16-7-8-18(15-21(16)33(31,32)28-11-9-27(10-12-28)13-14-30)22-19-5-3-4-6-20(19)23-25-24-17(2)29(23)26-22/h3-8,15,30H,9-14H2,1-2H3

InChI Key

YPZSHIURJOTAPW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06013252

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.56

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.701

Distribution Coefficient, logD

1.690

Water Solubility, LogSw

-2.39

Polar Surface Area

86.376

Acid Dissociation Constant (pKa)

14.97

Base Dissociation Constant (pKb)

5.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

8016-9893 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-Inflammatory Library (24602 compounds)

Antifungal Library (16415 compounds)

BRD4 Targeted Library (4534 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Immune system
  • Infections
  • Immune system
  • animal
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
Agro:
  • Agro
  • Agro
Targets:
  • Others

References: we are preparing a list of scientific research reports with 8016-9893 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-9893?
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What is the minimum amount of 8016-9893 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9893
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9893
  • 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 8016-9893 available by request