8016-9892 Screening compound: 2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N~1~-(3-pyridylmethyl)-1-benzenesulfonamide

8016-9892 Screening compound: 2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N~1~-(3-pyridylmethyl)-1-benzenesulfonamide
8016-9892 Screening compound: 2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N~1~-(3-pyridylmethyl)-1-benzenesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9892
2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N~1~-(3-pyridylmethyl)-1-benzenesulfonamide

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

8016-9892

Molecular Formula

C23H20N6O2S (C23 H20 N6 O2 S)

Compound Name

2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-N~1~-(3-pyridylmethyl)-1-benzenesulfonamide

IUPAC name

2-methyl-5-{3-methyl-[124]triazolo[34-a]phthalazin-6-yl}-N-[(pyridin-3-yl)methyl]benzene-1-sulfonamide

SMILES

Cc1nnc2n1nc(-c1cc(S(NCc3cnccc3)(=O)=O)c(C)cc1)c1c2cccc1

InChI

InChI=1S/C23H20N6O2S/c1-15-9-10-18(12-21(15)32(30,31)25-14-17-6-5-11-24-13-17)22-19-7-3-4-8-20(19)23-27-26-16(2)29(23)28-22/h3-13,25H,14H2,1-2H3

InChI Key

AVQPHSWJTPPGEA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06013251

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.606

Distribution Coefficient, logD

2.598

Water Solubility, LogSw

-2.84

Polar Surface Area

85.495

Acid Dissociation Constant (pKa)

9.11

Base Dissociation Constant (pKb)

3.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.04

8016-9892 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Antifungal Library (16415 compounds)

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

Immunological Library (6760 compounds)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Infections
  • Immune system
  • animal
  • Immune system
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Agro:
  • Agro
Targets:
  • Others

References: we are preparing a list of scientific research reports with 8016-9892 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-9892?
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What is the minimum amount of 8016-9892 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9892
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9892
  • 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 8016-9892 available by request