M451-0008 Screening compound: N-(2-ETHYLPHENYL)-2-{8-[(4-FLUOROPHENYL)SULFANYL]-3-OXO-2H,3H-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-2-YL}ACETAMIDE

M451-0008 Screening compound: N-(2-ETHYLPHENYL)-2-{8-[(4-FLUOROPHENYL)SULFANYL]-3-OXO-2H,3H-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-2-YL}ACETAMIDE
M451-0008 Screening compound: N-(2-ETHYLPHENYL)-2-{8-[(4-FLUOROPHENYL)SULFANYL]-3-OXO-2H,3H-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-2-YL}ACETAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound M451-0008
N-(2-ETHYLPHENYL)-2-{8-[(4-FLUOROPHENYL)SULFANYL]-3-OXO-2H,3H-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-2-YL}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

M451-0008

Molecular Formula

C21H18FN5O2S (C21 H18 FN5 O2 S)

Compound Name

N-(2-ETHYLPHENYL)-2-{8-[(4-FLUOROPHENYL)SULFANYL]-3-OXO-2H,3H-[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-2-YL}ACETAMIDE

IUPAC name

n/a

SMILES

CCc(cccc1)c1NC(CN1N=C(C(Sc(cc2)ccc2F)=NC=C2)N2C1=O)=O

InChI

InChI=1S/C21H18FN5O2S/c1-2-14-5-3-4-6-17(14)24-18(28)13-27-21(29)26-12-11-23-20(19(26)25-27)30-16-9-7-15(22)8-10-16/h3-12H,2,13H2,1H3,(H,24,28)

InChI Key

DTWOKIKVPNNFOA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27542090

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

423.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.314

Distribution Coefficient, logD

3.314

Water Solubility, LogSw

-3.46

Polar Surface Area

61.889

Acid Dissociation Constant (pKa)

13.54

Base Dissociation Constant (pKb)

1.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

M451-0008 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 M451-0008 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M451-0008?
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What is the minimum amount of M451-0008 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M451-0008
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M451-0008
  • 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 M451-0008 available by request