F831-0994 Screening compound: 2-{[9-(4-butoxyphenyl)pyrazolo[1,5-a][1,2,4]triazolo[3,4-c]pyrazin-3-yl]sulfanyl}-N~1~-(2-ethyl-6-methylphenyl)acetamide

F831-0994 Screening compound: 2-{[9-(4-butoxyphenyl)pyrazolo[1,5-a][1,2,4]triazolo[3,4-c]pyrazin-3-yl]sulfanyl}-N~1~-(2-ethyl-6-methylphenyl)acetamide
F831-0994 Screening compound: 2-{[9-(4-butoxyphenyl)pyrazolo[1,5-a][1,2,4]triazolo[3,4-c]pyrazin-3-yl]sulfanyl}-N~1~-(2-ethyl-6-methylphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound F831-0994
2-{[9-(4-butoxyphenyl)pyrazolo[1,5-a][1,2,4]triazolo[3,4-c]pyrazin-3-yl]sulfanyl}-N~1~-(2-ethyl-6-methylphenyl)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

F831-0994

Molecular Formula

C28H30N6O2S (C28 H30 N6 O2 S)

Compound Name

2-{[9-(4-butoxyphenyl)pyrazolo[1,5-a][1,2,4]triazolo[3,4-c]pyrazin-3-yl]sulfanyl}-N~1~-(2-ethyl-6-methylphenyl)acetamide

IUPAC name

2-{[11-(4-butoxyphenyl)-346910-pentaazatricyclo[7.3.0.0^{26}]dodeca-1(12)24710-pentaen-5-yl]sulfanyl}-N-(2-ethyl-6-methylphenyl)acetamide

SMILES

CCCCOc(cc1)ccc1-c1nn(ccn2c(SCC(Nc3c(CC)cccc3C)=O)nnc22)c2c1

InChI

InChI=1S/C28H30N6O2S/c1-4-6-16-36-22-12-10-21(11-13-22)23-17-24-27-30-31-28(33(27)14-15-34(24)32-23)37-18-25(35)29-26-19(3)8-7-9-20(26)5-2/h7-15,17H,4-6,16,18H2,1-3H3,(H,29,35)

InChI Key

TXHBGFLPHMYJJS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27197137

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

514.65

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.322

Distribution Coefficient, logD

5.277

Water Solubility, LogSw

-5.18

Polar Surface Area

62.480

Acid Dissociation Constant (pKa)

12.79

Base Dissociation Constant (pKb)

6.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

F831-0994 in Drug Discovery

Included in Screening Libraries

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

Antibacterial Compounds Library (13827 compounds)

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with F831-0994 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F831-0994?
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What is the minimum amount of F831-0994 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F831-0994
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F831-0994
  • 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 F831-0994 available by request