6646-0038 Screening compound: 3-{[2-({1-[4-(methoxycarbonyl)phenyl]-1H-1,2,3,4-tetrazol-5-yl}sulfanyl)acetamido]methyl}benzoic acid

6646-0038 Screening compound: 3-{[2-({1-[4-(methoxycarbonyl)phenyl]-1H-1,2,3,4-tetrazol-5-yl}sulfanyl)acetamido]methyl}benzoic acid
6646-0038 Screening compound: 3-{[2-({1-[4-(methoxycarbonyl)phenyl]-1H-1,2,3,4-tetrazol-5-yl}sulfanyl)acetamido]methyl}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6646-0038
3-{[2-({1-[4-(methoxycarbonyl)phenyl]-1H-1,2,3,4-tetrazol-5-yl}sulfanyl)acetamido]methyl}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

6646-0038

Molecular Formula

C19H17N5O5S (C19 H17 N5 O5 S)

Compound Name

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

IUPAC name

3-{[2-({1-[4-(methoxycarbonyl)phenyl]-1H-1234-tetrazol-5-yl}sulfanyl)acetamido]methyl}benzoic acid

SMILES

COC(c(cc1)ccc1-n1nnnc1SCC(NCc1cc(C(O)=O)ccc1)=O)=O

InChI

InChI=1S/C19H17N5O5S/c1-29-18(28)13-5-7-15(8-6-13)24-19(21-22-23-24)30-11-16(25)20-10-12-3-2-4-14(9-12)17(26)27/h2-9H,10-11H2,1H3,(H,20,25)(H,26,27)

InChI Key

XEMKMVJECJZREN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03819955

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.44

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.547

Distribution Coefficient, logD

-0.815

Water Solubility, LogSw

-2.61

Polar Surface Area

113.942

Acid Dissociation Constant (pKa)

4.04

Base Dissociation Constant (pKb)

-2.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.80

6646-0038 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with 6646-0038 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6646-0038?
Check Price and Availability of 6646-0038, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 6646-0038 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6646-0038
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6646-0038
  • 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 6646-0038 available by request