C592-2592 Screening compound: 1-(azepan-1-yl)-2-{[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

C592-2592 Screening compound: 1-(azepan-1-yl)-2-{[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
C592-2592 Screening compound: 1-(azepan-1-yl)-2-{[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-2592
1-(azepan-1-yl)-2-{[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-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

C592-2592

Molecular Formula

C26H29N5O3S (C26 H29 N5 O3 S)

Compound Name

1-(azepan-1-yl)-2-{[4-(2,5-dimethoxyphenyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

IUPAC name

1-(azepan-1-yl)-2-{[4-(25-dimethoxyphenyl)-5-(1H-indol-3-yl)-4H-124-triazol-3-yl]sulfanyl}ethan-1-one

SMILES

COc(cc1)cc(-n2c(SCC(N3CCCCCC3)=O)nnc2-c2c[nH]c3c2cccc3)c1OC

InChI

InChI=1S/C26H29N5O3S/c1-33-18-11-12-23(34-2)22(15-18)31-25(20-16-27-21-10-6-5-9-19(20)21)28-29-26(31)35-17-24(32)30-13-7-3-4-8-14-30/h5-6,9-12,15-16,27H,3-4,7-8,13-14,17H2,1-2H3

InChI Key

FQVVSQAJGXNOLO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05003023

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.767

Distribution Coefficient, logD

4.767

Water Solubility, LogSw

-4.61

Polar Surface Area

66.180

Acid Dissociation Constant (pKa)

18.82

Base Dissociation Constant (pKb)

2.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.60

C592-2592 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 C592-2592 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-2592?
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What is the minimum amount of C592-2592 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-2592
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-2592
  • 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 C592-2592 available by request