8018-5466 Screening compound: 1-(4-methoxyphenyl)-2-({5-[1-(naphthalene-2-sulfonyl)pyrrolidin-2-yl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-one

8018-5466 Screening compound: 1-(4-methoxyphenyl)-2-({5-[1-(naphthalene-2-sulfonyl)pyrrolidin-2-yl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-one
8018-5466 Screening compound: 1-(4-methoxyphenyl)-2-({5-[1-(naphthalene-2-sulfonyl)pyrrolidin-2-yl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-5466
1-(4-methoxyphenyl)-2-({5-[1-(naphthalene-2-sulfonyl)pyrrolidin-2-yl]-4-phenyl-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

8018-5466

Molecular Formula

C31H28N4O4S2 (C31 H28 N4 O4 S2)

Compound Name

1-(4-methoxyphenyl)-2-({5-[1-(naphthalene-2-sulfonyl)pyrrolidin-2-yl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-one

IUPAC name

1-(4-methoxyphenyl)-2-({5-[1-(naphthalene-2-sulfonyl)pyrrolidin-2-yl]-4-phenyl-4H-124-triazol-3-yl}sulfanyl)ethan-1-one

SMILES

COc(cc1)ccc1C(CSc1nnc(C(CCC2)N2S(c2cc3ccccc3cc2)(=O)=O)n1-c1ccccc1)=O

InChI

InChI=1S/C31H28N4O4S2/c1-39-26-16-13-23(14-17-26)29(36)21-40-31-33-32-30(35(31)25-10-3-2-4-11-25)28-12-7-19-34(28)41(37,38)27-18-15-22-8-5-6-9-24(22)20-27/h2-6,8-11,13-18,20,28H,7,12,19,21H2,1H3/t28-/m0/s1

InChI Key

ZXTIXLJDAWEMEY-NDEPHWFRSA-N

MDL Number (MFCD)

MFCD07800424

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

584.72

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.314

Distribution Coefficient, logD

5.314

Water Solubility, LogSw

-6.10

Polar Surface Area

77.779

Acid Dissociation Constant (pKa)

17.41

Base Dissociation Constant (pKb)

1.68

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.40

8018-5466 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 8018-5466 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-5466?
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What is the minimum amount of 8018-5466 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-5466
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-5466
  • 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 8018-5466 available by request