C794-1121 Screening compound: 1-(2-ethylpiperidin-1-yl)-2-[(5-{4-methyl-4H-thieno[3,2-b]pyrrol-5-yl}-4-(2,4,6-trimethylphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

C794-1121 Screening compound: 1-(2-ethylpiperidin-1-yl)-2-[(5-{4-methyl-4H-thieno[3,2-b]pyrrol-5-yl}-4-(2,4,6-trimethylphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
C794-1121 Screening compound: 1-(2-ethylpiperidin-1-yl)-2-[(5-{4-methyl-4H-thieno[3,2-b]pyrrol-5-yl}-4-(2,4,6-trimethylphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C794-1121
1-(2-ethylpiperidin-1-yl)-2-[(5-{4-methyl-4H-thieno[3,2-b]pyrrol-5-yl}-4-(2,4,6-trimethylphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

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

C794-1121

Molecular Formula

C27H33N5OS2 (C27 H33 N5 OS2)

Compound Name

1-(2-ethylpiperidin-1-yl)-2-[(5-{4-methyl-4H-thieno[3,2-b]pyrrol-5-yl}-4-(2,4,6-trimethylphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

IUPAC name

1-(2-ethylpiperidin-1-yl)-2-[(5-{4-methyl-4H-thieno[32-b]pyrrol-5-yl}-4-(246-trimethylphenyl)-4H-124-triazol-3-yl)sulfanyl]ethan-1-one

SMILES

CCC(CCCC1)N1C(CSc1nnc(-c2cc(scc3)c3n2C)n1-c1c(C)cc(C)cc1C)=O

InChI

InChI=1S/C27H33N5OS2/c1-6-20-9-7-8-11-31(20)24(33)16-35-27-29-28-26(22-15-23-21(30(22)5)10-12-34-23)32(27)25-18(3)13-17(2)14-19(25)4/h10,12-15,20H,6-9,11,16H2,1-5H3/t20-/m0/s1

InChI Key

BQBDPNZJBXNJTE-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD14796367

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.72

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.427

Distribution Coefficient, logD

6.427

Water Solubility, LogSw

-5.52

Polar Surface Area

42.703

Acid Dissociation Constant (pKa)

20.93

Base Dissociation Constant (pKb)

2.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.40

C794-1121 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C794-1121 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C794-1121?
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What is the minimum amount of C794-1121 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-1121
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-1121
  • 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 C794-1121 available by request