F831-1012 Screening compound: N~1~-(1,3-benzodioxol-5-yl)-2-{[9-(4-butoxyphenyl)pyrazolo[1,5-a][1,2,4]triazolo[3,4-c]pyrazin-3-yl]sulfanyl}acetamide

F831-1012 Screening compound: N~1~-(1,3-benzodioxol-5-yl)-2-{[9-(4-butoxyphenyl)pyrazolo[1,5-a][1,2,4]triazolo[3,4-c]pyrazin-3-yl]sulfanyl}acetamide
F831-1012 Screening compound: N~1~-(1,3-benzodioxol-5-yl)-2-{[9-(4-butoxyphenyl)pyrazolo[1,5-a][1,2,4]triazolo[3,4-c]pyrazin-3-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound F831-1012
N~1~-(1,3-benzodioxol-5-yl)-2-{[9-(4-butoxyphenyl)pyrazolo[1,5-a][1,2,4]triazolo[3,4-c]pyrazin-3-yl]sulfanyl}acetamide

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

F831-1012

Molecular Formula

C26H24N6O4S (C26 H24 N6 O4 S)

Compound Name

N~1~-(1,3-benzodioxol-5-yl)-2-{[9-(4-butoxyphenyl)pyrazolo[1,5-a][1,2,4]triazolo[3,4-c]pyrazin-3-yl]sulfanyl}acetamide

IUPAC name

N-(2H-13-benzodioxol-5-yl)-2-{[11-(4-butoxyphenyl)-346910-pentaazatricyclo[7.3.0.0^{26}]dodeca-1(12)24710-pentaen-5-yl]sulfanyl}acetamide

SMILES

CCCCOc(cc1)ccc1-c1nn(ccn2c(SCC(Nc(cc3)cc4c3OCO4)=O)nnc22)c2c1

InChI

InChI=1S/C26H24N6O4S/c1-2-3-12-34-19-7-4-17(5-8-19)20-14-21-25-28-29-26(31(25)10-11-32(21)30-20)37-15-24(33)27-18-6-9-22-23(13-18)36-16-35-22/h4-11,13-14H,2-3,12,15-16H2,1H3,(H,27,33)

InChI Key

POCHEZGHCFIDCO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27197146

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

516.58

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.486

Distribution Coefficient, logD

4.441

Water Solubility, LogSw

-4.24

Polar Surface Area

80.991

Acid Dissociation Constant (pKa)

11.52

Base Dissociation Constant (pKb)

6.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

F831-1012 in Drug Discovery

Included in Screening Libraries

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

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with F831-1012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F831-1012?
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What is the minimum amount of F831-1012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F831-1012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F831-1012
  • 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 F831-1012 available by request