8018-0242 Screening compound: ethyl 3-[(2-{[5-(4-fluorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)methyl]-4-methylbenzoate

8018-0242 Screening compound: ethyl 3-[(2-{[5-(4-fluorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)methyl]-4-methylbenzoate
8018-0242 Screening compound: ethyl 3-[(2-{[5-(4-fluorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)methyl]-4-methylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-0242
ethyl 3-[(2-{[5-(4-fluorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)methyl]-4-methylbenzoate

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

8018-0242

Molecular Formula

C22H23FN4O3S (C22 H23 FN4 O3 S)

Compound Name

ethyl 3-[(2-{[5-(4-fluorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)methyl]-4-methylbenzoate

IUPAC name

ethyl 3-[(2-{[5-(4-fluorophenyl)-4-methyl-4H-124-triazol-3-yl]sulfanyl}acetamido)methyl]-4-methylbenzoate

SMILES

CCOC(c1cc(CNC(CSc2nnc(-c(cc3)ccc3F)n2C)=O)c(C)cc1)=O

InChI

InChI=1S/C22H23FN4O3S/c1-4-30-21(29)16-6-5-14(2)17(11-16)12-24-19(28)13-31-22-26-25-20(27(22)3)15-7-9-18(23)10-8-15/h5-11H,4,12-13H2,1-3H3,(H,24,28)

InChI Key

KRDNXKOJSIESRR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07021972

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.518

Distribution Coefficient, logD

4.518

Water Solubility, LogSw

-4.19

Polar Surface Area

70.276

Acid Dissociation Constant (pKa)

12.59

Base Dissociation Constant (pKb)

2.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

8018-0242 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8018-0242 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-0242?
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What is the minimum amount of 8018-0242 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-0242
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-0242
  • 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 8018-0242 available by request