P671-3179 Screening compound: methyl 3-{2-[4-oxo-2-(thiophen-2-yl)-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]acetamido}benzoate

P671-3179 Screening compound: methyl 3-{2-[4-oxo-2-(thiophen-2-yl)-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]acetamido}benzoate
P671-3179 Screening compound: methyl 3-{2-[4-oxo-2-(thiophen-2-yl)-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]acetamido}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound P671-3179
methyl 3-{2-[4-oxo-2-(thiophen-2-yl)-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]acetamido}benzoate

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

P671-3179

Molecular Formula

C19H15N5O4S (C19 H15 N5 O4 S)

Compound Name

methyl 3-{2-[4-oxo-2-(thiophen-2-yl)-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]acetamido}benzoate

IUPAC name

methyl 3-{2-[4-oxo-2-(thiophen-2-yl)-4H5H-pyrazolo[15-d][124]triazin-7-yl]acetamido}benzoate

SMILES

COC(c1cccc(NC(CC(n(c2c3)nc3-c3cccs3)=NNC2=O)=O)c1)=O

InChI

InChI=1S/C19H15N5O4S/c1-28-19(27)11-4-2-5-12(8-11)20-17(25)10-16-21-22-18(26)14-9-13(23-24(14)16)15-6-3-7-29-15/h2-9H,10H2,1H3,(H,20,25)(H,22,26)

InChI Key

SHAJZVKHTIKHPP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27610971

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.43

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.687

Distribution Coefficient, logD

2.685

Water Solubility, LogSw

-3.15

Polar Surface Area

96.091

Acid Dissociation Constant (pKa)

9.84

Base Dissociation Constant (pKb)

-0.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.50

P671-3179 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with P671-3179 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P671-3179?
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What is the minimum amount of P671-3179 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P671-3179
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P671-3179
  • 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 P671-3179 available by request