8017-9044 Screening compound: N-(1,5-DIMETHYL-3-OXO-2-PHENYL-2,3-DIHYDRO-1H-PYRAZOL-4-YL)-2-{[5-(2-METHOXYPHENYL)-1H-1,2,4-TRIAZOL-3-YL]SULFANYL}ACETAMIDE

8017-9044 Screening compound: N-(1,5-DIMETHYL-3-OXO-2-PHENYL-2,3-DIHYDRO-1H-PYRAZOL-4-YL)-2-{[5-(2-METHOXYPHENYL)-1H-1,2,4-TRIAZOL-3-YL]SULFANYL}ACETAMIDE
8017-9044 Screening compound: N-(1,5-DIMETHYL-3-OXO-2-PHENYL-2,3-DIHYDRO-1H-PYRAZOL-4-YL)-2-{[5-(2-METHOXYPHENYL)-1H-1,2,4-TRIAZOL-3-YL]SULFANYL}ACETAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-9044
N-(1,5-DIMETHYL-3-OXO-2-PHENYL-2,3-DIHYDRO-1H-PYRAZOL-4-YL)-2-{[5-(2-METHOXYPHENYL)-1H-1,2,4-TRIAZOL-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

8017-9044

Molecular Formula

C22H22N6O3S (C22 H22 N6 O3 S)

Compound Name

N-(1,5-DIMETHYL-3-OXO-2-PHENYL-2,3-DIHYDRO-1H-PYRAZOL-4-YL)-2-{[5-(2-METHOXYPHENYL)-1H-1,2,4-TRIAZOL-3-YL]SULFANYL}ACETAMIDE

IUPAC name

n/a

SMILES

CC(N(C)N(C1=O)c2ccccc2)=C1NC(CSc1n[nH]c(-c(cccc2)c2OC)n1)=O

InChI

InChI=1S/C22H22N6O3S/c1-14-19(21(30)28(27(14)2)15-9-5-4-6-10-15)23-18(29)13-32-22-24-20(25-26-22)16-11-7-8-12-17(16)31-3/h4-12H,13H2,1-3H3,(H,23,29)(H,24,25,26)

InChI Key

DLYZHYXODVYYEV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06619080

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.813

Distribution Coefficient, logD

1.769

Water Solubility, LogSw

-2.72

Polar Surface Area

83.635

Acid Dissociation Constant (pKa)

8.37

Base Dissociation Constant (pKb)

-6.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

8017-9044 in Drug Discovery

Included in Screening Libraries

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • Proteases
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8017-9044 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-9044?
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What is the minimum amount of 8017-9044 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-9044
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-9044
  • 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 8017-9044 available by request