8017-1133 Screening compound: 2-[(4-bicyclo[2.2.1]hept-2-yl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-1(2H)-phthalazinone

8017-1133 Screening compound: 2-[(4-bicyclo[2.2.1]hept-2-yl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-1(2H)-phthalazinone
8017-1133 Screening compound: 2-[(4-bicyclo[2.2.1]hept-2-yl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-1(2H)-phthalazinone alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-1133
2-[(4-bicyclo[2.2.1]hept-2-yl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-1(2H)-phthalazinone

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

8017-1133

Molecular Formula

C18H19N5OS (C18 H19 N5 OS)

Compound Name

2-[(4-bicyclo[2.2.1]hept-2-yl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-1(2H)-phthalazinone

IUPAC name

2-[(4-{bicyclo[2.2.1]heptan-2-yl}-5-sulfanyl-4H-124-triazol-3-yl)methyl]-12-dihydrophthalazin-1-one

SMILES

O=C1N(Cc(n2C3C(CC4)CC4C3)nnc2S)N=Cc2c1cccc2

InChI

InChI=1S/C18H19N5OS/c24-17-14-4-2-1-3-13(14)9-19-22(17)10-16-20-21-18(25)23(16)15-8-11-5-6-12(15)7-11/h1-4,9,11-12,15H,5-8,10H2,(H,21,25)

InChI Key

BFJFTNGXOFLVKV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06014175

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

353.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.921

Distribution Coefficient, logD

1.832

Water Solubility, LogSw

-2.76

Polar Surface Area

52.648

Acid Dissociation Constant (pKa)

8.04

Base Dissociation Constant (pKb)

2.56

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

44.44

8017-1133 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Antiviral Annotated Library (21441 compounds)

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

Human Transcription Factors Annotated Library (5098 compounds)

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 8017-1133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-1133?
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What is the minimum amount of 8017-1133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-1133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-1133
  • 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 8017-1133 available by request