5417-0891 Screening compound: 4-(5-{[(cyclohexylcarbamoyl)methyl]sulfanyl}-1H-1,2,3,4-tetrazol-1-yl)benzoic acid

5417-0891 Screening compound: 4-(5-{[(cyclohexylcarbamoyl)methyl]sulfanyl}-1H-1,2,3,4-tetrazol-1-yl)benzoic acid
5417-0891 Screening compound: 4-(5-{[(cyclohexylcarbamoyl)methyl]sulfanyl}-1H-1,2,3,4-tetrazol-1-yl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5417-0891
4-(5-{[(cyclohexylcarbamoyl)methyl]sulfanyl}-1H-1,2,3,4-tetrazol-1-yl)benzoic acid

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

5417-0891

Molecular Formula

C16H19N5O3S (C16 H19 N5 O3 S)

Compound Name

4-(5-{[(cyclohexylcarbamoyl)methyl]sulfanyl}-1H-1,2,3,4-tetrazol-1-yl)benzoic acid

IUPAC name

4-(5-{[(cyclohexylcarbamoyl)methyl]sulfanyl}-1H-1234-tetrazol-1-yl)benzoic acid

SMILES

OC(c(cc1)ccc1-n1nnnc1SCC(NC1CCCCC1)=O)=O

InChI

InChI=1S/C16H19N5O3S/c22-14(17-12-4-2-1-3-5-12)10-25-16-18-19-20-21(16)13-8-6-11(7-9-13)15(23)24/h6-9,12H,1-5,10H2,(H,17,22)(H,23,24)

InChI Key

KLJRHMVMGHYXED-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01580924

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

361.42

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.639

Distribution Coefficient, logD

-0.247

Water Solubility, LogSw

-2.93

Polar Surface Area

92.494

Acid Dissociation Constant (pKa)

4.51

Base Dissociation Constant (pKb)

1.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.80

5417-0891 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Anti-HIV1 Library (19540 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 5417-0891 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5417-0891?
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What is the minimum amount of 5417-0891 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5417-0891
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5417-0891
  • 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 5417-0891 available by request